CID 21876524

2137765-85-4

Structural Information

Molecular Formula

C₇H₆Cl₂O₂S

SMILES

C1=CC(=C(C=C1Cl)Cl)CS(=O)O

InChI

InChI=1S/C7H6Cl2O2S/c8-6-2-1-5(4-12(10)11)7(9)3-6/h1-3H,4H2,(H,10,11)

InChIKey

OUPUANYIFGJDFU-UHFFFAOYSA-N

Compound name

(2,4-dichlorophenyl)methanesulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 223.94655 Da
Monoisotopic Mass: 2.6
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]+	224.953826	136.3
[M+Na]+	246.935768	146.8
[M-H]-	222.939274	139.3
[M+NH4]+	241.980373	156.2
[M+K]+	262.909708	141.3
[M+H-H2O]+	206.943810	133.7
[M+HCOO]-	268.944751	144.9
[M+CH3COO]-	282.960401	181.5
[M+Na-2H]-	244.921216	138.5
[M]+	223.94600142	141.0
[M]-	223.94709858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.