CID 5922

Isonicotinic acid

Structural Information

Molecular Formula
C6H5NO2
SMILES
C1=CN=CC=C1C(=O)O
InChI
InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
InChIKey
TWBYWOBDOCUKOW-UHFFFAOYSA-N
Compound name
pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1326
References

69808
Patents

123.03203 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.03931 120.4
[M+Na]+ 146.02125 128.7
[M-H]- 122.02475 121.7
[M+NH4]+ 141.06585 140.5
[M+K]+ 161.99519 127.4
[M+H-H2O]+ 106.02929 114.6
[M+HCOO]- 168.03023 142.9
[M+CH3COO]- 182.04588 166.2
[M+Na-2H]- 144.00670 128.6
[M]+ 123.03148 119.4
[M]- 123.03258 119.4
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.