ETHYL 5-HYDROXY-2-METHYLINDOLE-3-CARBOXYLATE(7598-91-6) MS
Product NameETHYL 5-HYDROXY-2-METHYLINDOLE-3-CARBOXYLATE
CAS7598-91-6
Molecular FormulaC12H13NO3
Molecular Weight219.24
InChIInChI=1S/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-6,13-14H,3H2,1-2H3
InChIKey BSNHKSUAAMJXBB-UHFFFAOYSA-N
SmilesN1C2=C(C=C(O)C=C2)C(C(OCC)=O)=C1C
-
MassMS-NW-7875 ethyl 5-hydroxy-2-methyl-3-indolecarboxylate C12H13NO3 (Mass of molecular ion: 219)
Source Temperature: 180 °C Sample Temperature: 170 °C Direct, 75 eV
18.0 2.5 27.0 3.1 28.0 3.9 29.0 3.5 31.0 1.1 39.0 4.0 42.0 1.5 43.0 1.2 50.0 1.2 51.0 2.9 52.0 2.7 53.0 3.9 55.0 1.4 58.5 1.9 63.0 4.1 64.0 2.6 65.0 7.9 66.0 1.3 72.5 1.3 73.0 1.8 75.0 2.0 76.0 1.6 77.0 2.4 78.0 1.3 80.0 3.0 81.0 2.7 86.5 2.1 87.0 6.7 89.0 7.0 90.0 5.7 91.0 8.2 92.0 1.5 101.0 1.2 102.0 1.0 105.0 1.9 116.0 4.8 117.0 8.7 118.0 5.6 119.0 4.0 128.0 1.2 144.0 7.4 145.0 15.4 146.0 28.5 147.0 22.6 148.0 2.7 160.0 1.4 161.0 1.6 162.0 4.8 172.0 13.7 173.0 22.2 174.0 85.3 175.0 11.3 176.0 1.4 190.0 51.3 191.0 21.0 192.0 2.7 204.0 4.0 218.0 4.2 219.0 100.0 220.0 14.0 221.0 1.7
parameter in DMSO-d6
-
1H NMR 300 MHz C12 H13 N O3 0.041 g : 0.5 ml DMSO-d6 ethyl 5-hydroxy-2-methyl-3-indolecarboxylate 
Parameter ppm Hz
D(A) 11.5 D(B) 8.85 D(C) 7.360 D(D) 7.157 D(E) 6.644 J(C,D) 0.0 J(C,E) 2.4 J(D,E) 8.6 D(F) 4.264 D(J) 1.352 J(F,J) 7.1 D(G) 2.619
Hz ppm Int.3450.00 11.500 77 2655.04 8.850 498 2209.22 7.364 257 2206.87 7.356 262 2151.56 7.172 236 2143.00 7.143 263 1998.54 6.662 139 1996.28 6.654 137 1989.98 6.633 125 1987.63 6.625 122 1289.92 4.300 124 1282.87 4.276 373 1275.72 4.252 379 1268.67 4.229 130 785.69 2.619 1000 412.67 1.376 377 405.62 1.352 750 398.56 1.329 365
in DMSO-d6
KBr disc
nujol mull
