CID 62086781

3-(methanesulfonylmethyl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H9ClO4S2
SMILES
CS(=O)(=O)CC1=CC(=CC=C1)S(=O)(=O)Cl
InChI
InChI=1S/C8H9ClO4S2/c1-14(10,11)6-7-3-2-4-8(5-7)15(9,12)13/h2-5H,6H2,1H3
InChIKey
RRBRIKUXEMWEEE-UHFFFAOYSA-N
Compound name
3-(methylsulfonylmethyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.96307 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.970346 152.1
[M+Na]+ 290.952288 162.2
[M-H]- 266.955794 156.5
[M+NH4]+ 285.996893 170.0
[M+K]+ 306.926228 156.8
[M+H-H2O]+ 250.960330 147.9
[M+HCOO]- 312.961271 160.1
[M+CH3COO]- 326.976921 187.5
[M+Na-2H]- 288.937736 156.1
[M]+ 267.96252142 158.3
[M]- 267.96361858 158.3
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.