CID 131194749

Lithium(1+) ion 3-cyano-2-(pyridin-2-yl)propanoate

Structural Information

Molecular Formula
C9H8N2O2
SMILES
C1=CC=NC(=C1)C(CC#N)C(=O)O
InChI
InChI=1S/C9H8N2O2/c10-5-4-7(9(12)13)8-3-1-2-6-11-8/h1-3,6-7H,4H2,(H,12,13)
InChIKey
QAXCQCDSKCJECJ-UHFFFAOYSA-N
Compound name
3-cyano-2-pyridin-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.05858 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 138.1
[M+Na]+ 199.04780 146.6
[M-H]- 175.05130 138.5
[M+NH4]+ 194.09240 153.9
[M+K]+ 215.02174 144.2
[M+H-H2O]+ 159.05584 124.9
[M+HCOO]- 221.05678 155.1
[M+CH3COO]- 235.07243 190.0
[M+Na-2H]- 197.03325 142.9
[M]+ 176.05803 132.3
[M]- 176.05913 132.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.