CID 43363649

4-(ethanesulfonyl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H9ClO4S2
SMILES
CCS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)Cl
InChI
InChI=1S/C8H9ClO4S2/c1-2-14(10,11)7-3-5-8(6-4-7)15(9,12)13/h3-6H,2H2,1H3
InChIKey
HFRRPNALBUTUND-UHFFFAOYSA-N
Compound name
4-ethylsulfonylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

267.96307 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.97035 152.1
[M+Na]+ 290.95229 162.2
[M-H]- 266.95579 156.5
[M+NH4]+ 285.99689 170.0
[M+K]+ 306.92623 156.8
[M+H-H2O]+ 250.96033 147.9
[M+HCOO]- 312.96127 160.1
[M+CH3COO]- 326.97692 187.5
[M+Na-2H]- 288.93774 156.1
[M]+ 267.96252 158.3
[M]- 267.96362 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

patents stripe