CID 523102

4-(trifluoromethoxy)benzenesulfonyl chloride

Structural Information

Molecular Formula
C7H4ClF3O3S
SMILES
C1=CC(=CC=C1OC(F)(F)F)S(=O)(=O)Cl
InChI
InChI=1S/C7H4ClF3O3S/c8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11/h1-4H
InChIKey
UHCDBMIOLNKDHG-UHFFFAOYSA-N
Compound name
4-(trifluoromethoxy)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2238
Patents

259.95218 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.959456 142.4
[M+Na]+ 282.941398 153.4
[M-H]- 258.944904 143.2
[M+NH4]+ 277.986003 160.7
[M+K]+ 298.915338 149.1
[M+H-H2O]+ 242.949440 135.8
[M+HCOO]- 304.950381 152.7
[M+CH3COO]- 318.966031 186.8
[M+Na-2H]- 280.926846 147.4
[M]+ 259.95163142 144.4
[M]- 259.95272858 144.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe