CID 22923842

Refchem:534826

Structural Information

Molecular Formula
C8H6ClNO4
SMILES
COC(=O)C1=C(C=C(C=N1)C(=O)O)Cl
InChI
InChI=1S/C8H6ClNO4/c1-14-8(13)6-5(9)2-4(3-10-6)7(11)12/h2-3H,1H3,(H,11,12)
InChIKey
BVSMYFGDKRVFMM-UHFFFAOYSA-N
Compound name
5-chloro-6-methoxycarbonylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

214.99854 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.005816 137.3
[M+Na]+ 237.987758 147.3
[M-H]- 213.991264 139.1
[M+NH4]+ 233.032363 155.0
[M+K]+ 253.961698 144.7
[M+H-H2O]+ 197.995800 132.2
[M+HCOO]- 259.996741 154.3
[M+CH3COO]- 274.012391 182.0
[M+Na-2H]- 235.973206 141.7
[M]+ 214.99799142 141.4
[M]- 214.99908858 141.4
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