CID 45117821

2-chloro-5-hydroxy-6-methyl-3,4-pyridinedicarboxylic acid

Structural Information

Molecular Formula
C8H6ClNO5
SMILES
CC1=C(C(=C(C(=N1)Cl)C(=O)O)C(=O)O)O
InChI
InChI=1S/C8H6ClNO5/c1-2-5(11)3(7(12)13)4(8(14)15)6(9)10-2/h11H,1H3,(H,12,13)(H,14,15)
InChIKey
VNBIPGLCXRTPIF-UHFFFAOYSA-N
Compound name
2-chloro-5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

230.99345 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.00073 139.7
[M+Na]+ 253.98267 150.3
[M-H]- 229.98617 139.4
[M+NH4]+ 249.02727 155.7
[M+K]+ 269.95661 146.8
[M+H-H2O]+ 213.99071 135.5
[M+HCOO]- 275.99165 153.8
[M+CH3COO]- 290.00730 182.8
[M+Na-2H]- 251.96812 141.7
[M]+ 230.99290 142.3
[M]- 230.99400 142.3
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