CID 20437979

2416235-64-6

Structural Information

Molecular Formula
C8H7NO3
SMILES
CC(=O)C1=CN=C(C=C1)C(=O)O
InChI
InChI=1S/C8H7NO3/c1-5(10)6-2-3-7(8(11)12)9-4-6/h2-4H,1H3,(H,11,12)
InChIKey
FENIZGCXHPVGFG-UHFFFAOYSA-N
Compound name
5-acetylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

165.04259 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04987 130.7
[M+Na]+ 188.03181 139.0
[M-H]- 164.03531 132.1
[M+NH4]+ 183.07641 149.2
[M+K]+ 204.00575 137.7
[M+H-H2O]+ 148.03985 124.7
[M+HCOO]- 210.04079 151.9
[M+CH3COO]- 224.05644 175.5
[M+Na-2H]- 186.01726 135.9
[M]+ 165.04204 130.9
[M]- 165.04314 130.9
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

patents stripe