CID 10176278

2-acetylnicotinic acid

Structural Information

Molecular Formula
C8H7NO3
SMILES
CC(=O)C1=C(C=CC=N1)C(=O)O
InChI
InChI=1S/C8H7NO3/c1-5(10)7-6(8(11)12)3-2-4-9-7/h2-4H,1H3,(H,11,12)
InChIKey
JYUCDFZMJMRPHS-UHFFFAOYSA-N
Compound name
2-acetylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

95
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

literature stripe

Patent stripe

patents stripe