CID 11665533

821791-59-7

Structural Information

Molecular Formula
C7H6ClNO3
SMILES
CN1C=C(C(=CC1=O)Cl)C(=O)O
InChI
InChI=1S/C7H6ClNO3/c1-9-3-4(7(11)12)5(8)2-6(9)10/h2-3H,1H3,(H,11,12)
InChIKey
FDQXWTFEDBWPHE-UHFFFAOYSA-N
Compound name
4-chloro-1-methyl-6-oxopyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

187.00362 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.010896 130.1
[M+Na]+ 209.992838 141.7
[M-H]- 185.996344 132.3
[M+NH4]+ 205.037443 149.4
[M+K]+ 225.966778 138.3
[M+H-H2O]+ 170.000880 125.6
[M+HCOO]- 232.001821 148.1
[M+CH3COO]- 246.017471 178.0
[M+Na-2H]- 207.978286 135.4
[M]+ 187.00307142 133.4
[M]- 187.00416858 133.4
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