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]+ 166.049866 130.7
[M+Na]+ 188.031808 139.0
[M-H]- 164.035314 132.1
[M+NH4]+ 183.076413 149.2
[M+K]+ 204.005748 137.7
[M+H-H2O]+ 148.039850 124.7
[M+HCOO]- 210.040791 151.9
[M+CH3COO]- 224.056441 175.5
[M+Na-2H]- 186.017256 135.9
[M]+ 165.04204142 130.9
[M]- 165.04313858 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