CID 6636

Fenson

Structural Information

Molecular Formula
C12H9ClO3S
SMILES
C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H9ClO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H
InChIKey
SPJOZZSIXXJYBT-UHFFFAOYSA-N
Compound name
(4-chlorophenyl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

160
References

5923
Patents

267.9961 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.00338 153.7
[M+Na]+ 290.98532 163.8
[M-H]- 266.98882 161.3
[M+NH4]+ 286.02992 171.5
[M+K]+ 306.95926 158.7
[M+H-H2O]+ 250.99336 147.9
[M+HCOO]- 312.99430 168.6
[M+CH3COO]- 327.00995 189.6
[M+Na-2H]- 288.97077 159.4
[M]+ 267.99555 159.2
[M]- 267.99665 159.2
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