CID 3047364

Benzenesulfonic acid, chloro-, 4-chloro-3,5-dimethylphenyl ester

Structural Information

Molecular Formula
C14H12Cl2O3S
SMILES
CC1=CC(=CC(=C1Cl)C)OS(=O)(=O)C2=CC=CC=C2Cl
InChI
InChI=1S/C14H12Cl2O3S/c1-9-7-11(8-10(2)14(9)16)19-20(17,18)13-6-4-3-5-12(13)15/h3-8H,1-2H3
InChIKey
IXQRQGZXMVVGIS-UHFFFAOYSA-N
Compound name
(4-chloro-3,5-dimethylphenyl) 2-chlorobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.98843 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.995706 166.3
[M+Na]+ 352.977648 178.1
[M-H]- 328.981154 174.0
[M+NH4]+ 348.022253 182.8
[M+K]+ 368.951588 171.8
[M+H-H2O]+ 312.985690 161.5
[M+HCOO]- 374.986631 175.4
[M+CH3COO]- 389.002281 203.4
[M+Na-2H]- 350.963096 168.5
[M]+ 329.98788142 174.7
[M]- 329.98897858 174.7
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.