CID 87296

2-chloro-n-(2-cyanoethyl)acetamide

Structural Information

Molecular Formula
C5H7ClN2O
SMILES
C(CNC(=O)CCl)C#N
InChI
InChI=1S/C5H7ClN2O/c6-4-5(9)8-3-1-2-7/h1,3-4H2,(H,8,9)
InChIKey
WECIKJKLCDCIMY-UHFFFAOYSA-N
Compound name
2-chloro-N-(2-cyanoethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4599
Patents

146.02469 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.031966 128.0
[M+Na]+ 169.013908 137.4
[M-H]- 145.017414 128.8
[M+NH4]+ 164.058513 147.8
[M+K]+ 184.987848 135.4
[M+H-H2O]+ 129.021950 117.7
[M+HCOO]- 191.022891 145.0
[M+CH3COO]- 205.038541 188.2
[M+Na-2H]- 166.999356 133.9
[M]+ 146.02414142 124.8
[M]- 146.02523858 124.8
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