CID 352855

2-cyanopropanoic acid

Structural Information

Molecular Formula
C4H5NO2
SMILES
CC(C#N)C(=O)O
InChI
InChI=1S/C4H5NO2/c1-3(2-5)4(6)7/h3H,1H3,(H,6,7)
InChIKey
JDEFPFLTCXIVDH-UHFFFAOYSA-N
Compound name
2-cyanopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1411
Patents

99.03203 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.03931 117.7
[M+Na]+ 122.02125 127.0
[M-H]- 98.024754 117.9
[M+NH4]+ 117.06585 138.1
[M+K]+ 137.99519 127.3
[M+H-H2O]+ 82.029290 107.3
[M+HCOO]- 144.03023 136.2
[M+CH3COO]- 158.04588 178.4
[M+Na-2H]- 120.00670 122.8
[M]+ 99.031481 112.4
[M]- 99.032579 112.4
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