CID 9570637

Nitrilacarb

Structural Information

Molecular Formula
C9H15N3O2
SMILES
CC(C)(CCC#N)/C=N/OC(=O)NC
InChI
InChI=1S/C9H15N3O2/c1-9(2,5-4-6-10)7-12-14-8(13)11-3/h7H,4-5H2,1-3H3,(H,11,13)/b12-7+
InChIKey
FWISWWONCDDGEX-KPKJPENVSA-N
Compound name
[(E)-(4-cyano-2,2-dimethylbutylidene)amino] N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

3642
Patents

197.11642 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.123696 146.6
[M+Na]+ 220.105638 153.6
[M-H]- 196.109144 148.3
[M+NH4]+ 215.150243 164.1
[M+K]+ 236.079578 154.3
[M+H-H2O]+ 180.113680 134.3
[M+HCOO]- 242.114621 167.5
[M+CH3COO]- 256.130271 202.4
[M+Na-2H]- 218.091086 151.8
[M]+ 197.11587142 143.9
[M]- 197.11696858 143.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe