CID 38239

4-cyanobutanoic acid

Structural Information

Molecular Formula
C5H7NO2
SMILES
C(CC#N)CC(=O)O
InChI
InChI=1S/C5H7NO2/c6-4-2-1-3-5(7)8/h1-3H2,(H,7,8)
InChIKey
YXBVMSQDRLXPQV-UHFFFAOYSA-N
Compound name
4-cyanobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

927
Patents

113.047676 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.054952 120.5
[M+Na]+ 136.036894 129.6
[M-H]- 112.040400 120.4
[M+NH4]+ 131.081499 140.5
[M+K]+ 152.010834 129.3
[M+H-H2O]+ 96.044936 109.9
[M+HCOO]- 158.045877 139.7
[M+CH3COO]- 172.061527 180.3
[M+Na-2H]- 134.022342 126.4
[M]+ 113.04712742 116.2
[M]- 113.04822458 116.2
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