CID 87113553

1781138-19-9

Structural Information

Molecular Formula

C₇H₅Cl₂NO₂

SMILES

CC1=NC(=C(C=C1C(=O)O)Cl)Cl

InChI

InChI=1S/C7H5Cl2NO2/c1-3-4(7(11)12)2-5(8)6(9)10-3/h2H,1H3,(H,11,12)

InChIKey

AIHYMBQICSJYSZ-UHFFFAOYSA-N

Compound name

5,6-dichloro-2-methylpyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 204.96973 Da
Monoisotopic Mass: 2.4
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]+	205.97701	133.3
[M+Na]+	227.95895	144.9
[M-H]-	203.96245	134.6
[M+NH4]+	223.00355	152.2
[M+K]+	243.93289	140.2
[M+H-H2O]+	187.96699	129.5
[M+HCOO]-	249.96793	145.7
[M+CH3COO]-	263.98358	181.4
[M+Na-2H]-	225.94440	137.8
[M]+	204.96918	136.7
[M]-	204.97028	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe