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

13
Patents

221.9576 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.964876 139.9
[M+Na]+ 244.946818 150.3
[M-H]- 220.950324 144.4
[M+NH4]+ 239.991423 160.0
[M+K]+ 260.920758 144.9
[M+H-H2O]+ 204.954860 135.9
[M+HCOO]- 266.955801 148.9
[M+CH3COO]- 280.971451 181.7
[M+Na-2H]- 242.932266 143.0
[M]+ 221.95705142 144.9
[M]- 221.95814858 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