Creatinine(60-27-5) MS
Product NameCreatinine
CAS60-27-5
Molecular FormulaC4H7N3O
Molecular Weight113.12
InChIInChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
InChIKey DDRJAANPRJIHGJ-UHFFFAOYSA-N
SmilesC1(N)N(C)CC(=O)N=1
-
MassMS-NW-0374 creatinine C4H7N3O (Mass of molecular ion: 113)
Source Temperature: 160 °C Sample Temperature: 150 °C Direct, 75 eV
14.0 1.9 15.0 9.7 18.0 1.3 27.0 2.7 28.0 11.0 29.0 1.0 30.0 13.1 39.0 1.2 40.0 4.2 41.0 9.6 42.0 84.4 43.0 80.0 44.0 22.1 53.0 1.7 55.0 3.5 56.0 4.3 58.0 2.7 69.0 8.7 70.0 2.1 71.0 1.3 72.0 3.2 84.0 27.6 85.0 5.3 86.0 1.1 98.0 1.6 112.0 48.7 113.0 100.0 114.0 5.7
90 MHz in DMSO-d6
in DMSO-d6
-
1H NMR 89.56 MHz C4 H7 N3 O 0.045 g : 0.5 ml DMSO-d6 creatinine 
Assign. Shift(ppm)
A 7.4 B 3.666 C 2.912
Hz ppm Int.664.06 7.415 99 328.38 3.667 613 260.81 2.913 1000
-
in DMSO-d6
KBr disc
nujol mull
