CID 3047363

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

Structural Information

Molecular Formula
C16H17ClO3S
SMILES
CC1=C(C(=CC=C1)S(=O)(=O)OC2=CC(=C(C(=C2)C)Cl)C)C
InChI
InChI=1S/C16H17ClO3S/c1-10-6-5-7-15(13(10)4)21(18,19)20-14-8-11(2)16(17)12(3)9-14/h5-9H,1-4H3
InChIKey
XOIYVJIRWZIZGX-UHFFFAOYSA-N
Compound name
(4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.0587 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06598 168.8
[M+Na]+ 347.04792 180.4
[M-H]- 323.05142 177.1
[M+NH4]+ 342.09252 185.5
[M+K]+ 363.02186 174.8
[M+H-H2O]+ 307.05596 163.1
[M+HCOO]- 369.05690 182.3
[M+CH3COO]- 383.07255 206.3
[M+Na-2H]- 345.03337 170.2
[M]+ 324.05815 177.4
[M]- 324.05925 177.4
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.