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

66228
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

literature stripe

Patent stripe

patents stripe