CID 22923842

170622-06-7

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: 6
Patents: 214.99854 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	216.00582	139.7
[M+Na]+	237.98776	152.1
[M+NH4]+	233.03236	146.0
[M+K]+	253.96170	148.0
[M-H]-	213.99126	138.9
[M+Na-2H]-	235.97321	144.6
[M]+	214.99799	141.2
[M]-	214.99909	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe