CID 66545105

1200497-77-3

Structural Information

Molecular Formula
C9H8ClNO4
SMILES
CCOC(=O)C1=CC(=C(N=C1)C(=O)O)Cl
InChI
InChI=1S/C9H8ClNO4/c1-2-15-9(14)5-3-6(10)7(8(12)13)11-4-5/h3-4H,2H2,1H3,(H,12,13)
InChIKey
ZPFBWRGNNLLCMD-UHFFFAOYSA-N
Compound name
3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

229.01419 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.021466 142.0
[M+Na]+ 252.003408 151.6
[M-H]- 228.006914 143.6
[M+NH4]+ 247.048013 159.2
[M+K]+ 267.977348 148.7
[M+H-H2O]+ 212.011450 136.8
[M+HCOO]- 274.012391 158.7
[M+CH3COO]- 288.028041 185.0
[M+Na-2H]- 249.988856 145.8
[M]+ 229.01364142 146.5
[M]- 229.01473858 146.5
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