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]+ 320.995836 161.6
[M+Na]+ 342.977778 172.7
[M-H]- 318.981284 165.3
[M+NH4]+ 338.022383 177.5
[M+K]+ 358.951718 166.0
[M+H-H2O]+ 302.985820 153.3
[M+HCOO]- 364.986761 171.2
[M+CH3COO]- 379.002411 199.5
[M+Na-2H]- 340.963226 165.3
[M]+ 319.98801142 162.6
[M]- 319.98910858 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.