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]+ 330.99571 166.3
[M+Na]+ 352.97765 178.1
[M-H]- 328.98115 174.0
[M+NH4]+ 348.02225 182.8
[M+K]+ 368.95159 171.8
[M+H-H2O]+ 312.98569 161.5
[M+HCOO]- 374.98663 175.4
[M+CH3COO]- 389.00228 203.4
[M+Na-2H]- 350.96310 168.5
[M]+ 329.98788 174.7
[M]- 329.98898 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.