CID 131213001

3-cyano-4-methylpyridine-2-carboxylic acid

Structural Information

Molecular Formula
C8H6N2O2
SMILES
CC1=C(C(=NC=C1)C(=O)O)C#N
InChI
InChI=1S/C8H6N2O2/c1-5-2-3-10-7(8(11)12)6(5)4-9/h2-3H,1H3,(H,11,12)
InChIKey
ISJAZKDVRROCNU-UHFFFAOYSA-N
Compound name
3-cyano-4-methylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

162.04292 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.050196 132.1
[M+Na]+ 185.032138 142.9
[M-H]- 161.035644 133.3
[M+NH4]+ 180.076743 149.1
[M+K]+ 201.006078 140.5
[M+H-H2O]+ 145.040180 119.6
[M+HCOO]- 207.041121 150.3
[M+CH3COO]- 221.056771 188.6
[M+Na-2H]- 183.017586 137.3
[M]+ 162.04237142 127.3
[M]- 162.04346858 127.3
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.