CID 138039567

2241130-28-7

Structural Information

Molecular Formula

C₆H₆ClNO₂S

SMILES

CC1=CC(=CN=C1S(=O)O)Cl

InChI

InChI=1S/C6H6ClNO2S/c1-4-2-5(7)3-8-6(4)11(9)10/h2-3H,1H3,(H,9,10)

InChIKey

MBPNNJGAKHCHJN-UHFFFAOYSA-N

Compound name

5-chloro-3-methylpyridine-2-sulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 190.98077 Da
Monoisotopic Mass: 1.4
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]+	191.98805	131.1
[M+Na]+	213.96999	141.8
[M-H]-	189.97349	133.2
[M+NH4]+	209.01459	150.6
[M+K]+	229.94393	137.8
[M+H-H2O]+	173.97803	126.7
[M+HCOO]-	235.97897	143.6
[M+CH3COO]-	249.99462	176.3
[M+Na-2H]-	211.95544	134.2
[M]+	190.98022	134.9
[M]-	190.98132	134.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.