CID 542567

6-methylpyridine-2,3-dicarboxylic acid

Structural Information

Molecular Formula
C8H7NO4
SMILES
CC1=NC(=C(C=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C8H7NO4/c1-4-2-3-5(7(10)11)6(9-4)8(12)13/h2-3H,1H3,(H,10,11)(H,12,13)
InChIKey
PHQBKLKZIXCRIX-UHFFFAOYSA-N
Compound name
6-methylpyridine-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

183
Patents

181.0375 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04478 133.7
[M+Na]+ 204.02672 142.4
[M-H]- 180.03022 134.1
[M+NH4]+ 199.07132 151.1
[M+K]+ 220.00066 140.8
[M+H-H2O]+ 164.03476 128.0
[M+HCOO]- 226.03570 153.6
[M+CH3COO]- 240.05135 176.4
[M+Na-2H]- 202.01217 137.8
[M]+ 181.03695 133.9
[M]- 181.03805 133.9
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