CID 16244690

885267-96-9

Structural Information

Molecular Formula
C13H8ClF3O2S
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=CC=C(C=C2)S(=O)(=O)Cl
InChI
InChI=1S/C13H8ClF3O2S/c14-20(18,19)12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15,16)17/h1-8H
InChIKey
WJSSWLPZDVPLIK-UHFFFAOYSA-N
Compound name
4-[3-(trifluoromethyl)phenyl]benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.98856 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.99584 161.6
[M+Na]+ 342.97778 172.7
[M-H]- 318.98128 165.3
[M+NH4]+ 338.02238 177.5
[M+K]+ 358.95172 166.0
[M+H-H2O]+ 302.98582 153.3
[M+HCOO]- 364.98676 171.2
[M+CH3COO]- 379.00241 199.5
[M+Na-2H]- 340.96323 165.3
[M]+ 319.98801 162.6
[M]- 319.98911 162.6
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.