CID 43247067

1094721-09-1

Structural Information

Molecular Formula
C16H17ClO3S
SMILES
CC(C)C1=C(C=CC(=C1)S(=O)(=O)Cl)OCC2=CC=CC=C2
InChI
InChI=1S/C16H17ClO3S/c1-12(2)15-10-14(21(17,18)19)8-9-16(15)20-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKey
TWOZIWXRYBLRIO-UHFFFAOYSA-N
Compound name
4-phenylmethoxy-3-propan-2-ylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.0587 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06598 170.3
[M+Na]+ 347.04792 179.1
[M-H]- 323.05142 177.5
[M+NH4]+ 342.09252 186.0
[M+K]+ 363.02186 173.7
[M+H-H2O]+ 307.05596 164.1
[M+HCOO]- 369.05690 182.9
[M+CH3COO]- 383.07255 203.4
[M+Na-2H]- 345.03337 172.4
[M]+ 324.05815 177.1
[M]- 324.05925 177.1
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.