CID 9740

Cyanoacetic acid

Structural Information

Molecular Formula
C3H3NO2
SMILES
C(C#N)C(=O)O
InChI
InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)
InChIKey
MLIREBYILWEBDM-UHFFFAOYSA-N
Compound name
2-cyanoacetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

152
References

30934
Patents

85.01638 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 86.023656 112.5
[M+Na]+ 108.00560 122.3
[M-H]- 84.009104 112.7
[M+NH4]+ 103.05020 133.4
[M+K]+ 123.97954 122.5
[M+H-H2O]+ 68.013640 102.2
[M+HCOO]- 130.01458 132.2
[M+CH3COO]- 144.03023 174.9
[M+Na-2H]- 105.99105 119.3
[M]+ 85.015831 107.5
[M]- 85.016929 107.5
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