CID 21885602

Potassium 3-cyano-3-methylpropanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
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

literature stripe

Patent stripe

patents stripe