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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.95383 136.3
[M+Na]+ 246.93577 146.8
[M-H]- 222.93927 139.3
[M+NH4]+ 241.98037 156.2
[M+K]+ 262.90971 141.3
[M+H-H2O]+ 206.94381 133.7
[M+HCOO]- 268.94475 144.9
[M+CH3COO]- 282.96040 181.5
[M+Na-2H]- 244.92122 138.5
[M]+ 223.94600 141.0
[M]- 223.94710 141.0
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

No patent data available for this compound.