CID 66665846

5-cyano-3-methylpyridine-2-carboxylic acid

Structural Information

Molecular Formula
C8H6N2O2
SMILES
CC1=CC(=CN=C1C(=O)O)C#N
InChI
InChI=1S/C8H6N2O2/c1-5-2-6(3-9)4-10-7(5)8(11)12/h2,4H,1H3,(H,11,12)
InChIKey
PFENLEKZZJZJBJ-UHFFFAOYSA-N
Compound name
5-cyano-3-methylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

330
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

literature stripe

Patent stripe

patents stripe