CID 2761100

3,5-bis(methylsulfonyl)benzenesulfonyl chloride

Structural Information

Molecular Formula
C8H9ClO6S3
SMILES
CS(=O)(=O)C1=CC(=CC(=C1)S(=O)(=O)Cl)S(=O)(=O)C
InChI
InChI=1S/C8H9ClO6S3/c1-16(10,11)6-3-7(17(2,12)13)5-8(4-6)18(9,14)15/h3-5H,1-2H3
InChIKey
YLMOZIYTYSWBAO-UHFFFAOYSA-N
Compound name
3,5-bis(methylsulfonyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

331.925 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.93228 168.4
[M+Na]+ 354.91422 177.7
[M-H]- 330.91772 171.8
[M+NH4]+ 349.95882 182.7
[M+K]+ 370.88816 170.8
[M+H-H2O]+ 314.92226 163.9
[M+HCOO]- 376.92320 169.7
[M+CH3COO]- 390.93885 197.1
[M+Na-2H]- 352.89967 172.8
[M]+ 331.92445 174.2
[M]- 331.92555 174.2
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