CID 10942384

3-cyano-2-methylpropanoic acid

Structural Information

Molecular Formula
C5H7NO2
SMILES
CC(CC#N)C(=O)O
InChI
InChI=1S/C5H7NO2/c1-4(2-3-6)5(7)8/h4H,2H2,1H3,(H,7,8)
InChIKey
LMEKMWZJKGZZLR-UHFFFAOYSA-N
Compound name
3-cyano-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

113.047676 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.054952 121.8
[M+Na]+ 136.036894 130.6
[M-H]- 112.040400 121.7
[M+NH4]+ 131.081499 141.6
[M+K]+ 152.010834 130.7
[M+H-H2O]+ 96.044936 111.2
[M+HCOO]- 158.045877 140.0
[M+CH3COO]- 172.061527 181.1
[M+Na-2H]- 134.022342 126.4
[M]+ 113.04712742 116.8
[M]- 113.04822458 116.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe