CID 266418

4-acetylbenzenesulfonyl chloride

Structural Information

Molecular Formula
C8H7ClO3S
SMILES
CC(=O)C1=CC=C(C=C1)S(=O)(=O)Cl
InChI
InChI=1S/C8H7ClO3S/c1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-5H,1H3
InChIKey
FXVDNCRTKXMSEZ-UHFFFAOYSA-N
Compound name
4-acetylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

948
Patents

217.98044 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.987716 138.9
[M+Na]+ 240.969658 149.1
[M-H]- 216.973164 143.6
[M+NH4]+ 236.014263 158.9
[M+K]+ 256.943598 145.2
[M+H-H2O]+ 200.977700 134.9
[M+HCOO]- 262.978641 152.7
[M+CH3COO]- 276.994291 181.8
[M+Na-2H]- 238.955106 143.0
[M]+ 217.97989142 144.0
[M]- 217.98098858 144.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe