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

70
Patents

113.047676 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.05495 121.8
[M+Na]+ 136.03689 130.6
[M-H]- 112.04040 121.7
[M+NH4]+ 131.08150 141.6
[M+K]+ 152.01083 130.7
[M+H-H2O]+ 96.044936 111.2
[M+HCOO]- 158.04588 140.0
[M+CH3COO]- 172.06153 181.1
[M+Na-2H]- 134.02234 126.4
[M]+ 113.04713 116.8
[M]- 113.04822 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