CID 263086

3-cyanopropanoic acid

Structural Information

Molecular Formula
C4H5NO2
SMILES
C(CC(=O)O)C#N
InChI
InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h1-2H2,(H,6,7)
InChIKey
BXYQHDXDCJQOFD-UHFFFAOYSA-N
Compound name
3-cyanopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

116
References

2826
Patents

99.03203 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.03931 116.5
[M+Na]+ 122.02125 126.0
[M-H]- 98.024754 116.6
[M+NH4]+ 117.06585 136.9
[M+K]+ 137.99519 125.9
[M+H-H2O]+ 82.029290 106.1
[M+HCOO]- 144.03023 135.9
[M+CH3COO]- 158.04588 177.6
[M+Na-2H]- 120.00670 122.9
[M]+ 99.031481 111.8
[M]- 99.032579 111.8
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