CID 12387727

66909-27-1

Structural Information

Molecular Formula
C7H7NO3
SMILES
CC1=CC(=CNC1=O)C(=O)O
InChI
InChI=1S/C7H7NO3/c1-4-2-5(7(10)11)3-8-6(4)9/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKey
RZMBPQCQDHMSEW-UHFFFAOYSA-N
Compound name
5-methyl-6-oxo-1H-pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

153.04259 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04987 128.7
[M+Na]+ 176.03181 140.8
[M+NH4]+ 171.07641 135.3
[M+K]+ 192.00575 136.6
[M-H]- 152.03531 128.1
[M+Na-2H]- 174.01726 133.8
[M]+ 153.04204 129.9
[M]- 153.04314 129.9
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