N-(4-NITROPHENYLSULFONYL)-L-PHENYLALANYL CHLORIDE(146815-23-8) MS
Product NameN-(4-NITROPHENYLSULFONYL)-L-PHENYLALANYL CHLORIDE
CAS146815-23-8
Molecular FormulaC15H13ClN2O5S
Molecular Weight368.79
InChIInChI=1/C15H13ClN2O5S/c16-15(19)14(10-11-4-2-1-3-5-11)17-24(22,23)13-8-6-12(7-9-13)18(20)21/h1-9,14,17H,10H2/t14-/s3
InChIKey RYQIQECSYJRDBT-WDHUHKLTNA-N
SmilesC1(C=CC([N+]([O-])=O)=CC=1)S(=O)(=O)N[C@H](C(Cl)=O)CC1C=CC=CC=1 |&1:13,r|
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MassMS-IW-5656 N-(p-nitrophenylsulfonyl)-L-phenylalanyl chloride C15H13ClN2O5S (Mass of molecular ion: 368)
Source Temperature: 180 °C Sample Temperature: 180 °C Direct, 75 eV
28.0 8.0 36.0 10.1 38.0 3.3 39.0 2.6 50.0 3.8 51.0 2.4 63.0 2.9 64.0 2.8 65.0 8.3 75.0 4.7 76.0 5.5 77.0 2.6 89.0 4.6 90.0 5.8 91.0 74.9 92.0 9.3 116.0 2.2 117.0 14.3 118.0 100.0 119.0 11.6 122.0 8.7 123.0 1.1 156.0 1.0 165.0 1.0 166.0 1.4 186.0 4.8 240.0 1.7 304.0 27.3 305.0 7.0 306.0 2.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C15 H13 Cl N2 O5 S 0.040 g : 0.5 ml DMSO-d6 N-(p-nitrophenylsulfonyl)-L-phenylalanyl chloride 
Assign. Shift(ppm)
A 8.79 B 8.209 C 7.757 D 7.13 E 3.996 F *1 3.010 G *1 2.732
Hz ppm Int.3516.39 8.799 138 3507.23 8.776 144 3288.12 8.228 56 3285.68 8.222 335 3283.69 8.217 123 3278.66 8.204 131 3276.67 8.199 374 3274.23 8.193 59 3106.99 7.775 68 3104.71 7.769 362 3102.72 7.764 127 3097.69 7.752 126 3095.70 7.747 335 3093.26 7.740 53 2854.46 7.143 266 2851.26 7.135 1000 2846.53 7.123 162 2844.24 7.117 103 2842.10 7.112 88 2840.42 7.108 66 2837.98 7.102 76 2832.64 7.088 33 1609.34 4.027 34 1604.61 4.016 42 1599.58 4.003 67 1595.46 3.993 66 1590.42 3.980 47 1585.54 3.968 38 1212.92 3.035 61 1208.19 3.024 65 1199.19 3.001 80 1194.46 2.989 75 1103.21 2.761 78 1093.14 2.736 81 1089.48 2.727 70 1079.41 2.701 63
KBr disc
nujol mull
