CID 16793813

3-(methylsulfanyl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C7H7ClO2S2
SMILES
CSC1=CC(=CC=C1)S(=O)(=O)Cl
InChI
InChI=1S/C7H7ClO2S2/c1-11-6-3-2-4-7(5-6)12(8,9)10/h2-5H,1H3
InChIKey
KBUQEVOIQNUKPC-UHFFFAOYSA-N
Compound name
3-methylsulfanylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

221.9576 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.96488 139.9
[M+Na]+ 244.94682 150.3
[M-H]- 220.95032 144.4
[M+NH4]+ 239.99142 160.0
[M+K]+ 260.92076 144.9
[M+H-H2O]+ 204.95486 135.9
[M+HCOO]- 266.95580 148.9
[M+CH3COO]- 280.97145 181.7
[M+Na-2H]- 242.93227 143.0
[M]+ 221.95705 144.9
[M]- 221.95815 144.9
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

patents stripe