CID 581424

4-chlorophenyl trifluoromethanesulphonate

Structural Information

Molecular Formula

C₇H₄ClF₃O₃S

SMILES

C1=CC(=CC=C1OS(=O)(=O)C(F)(F)F)Cl

InChI

InChI=1S/C7H4ClF3O3S/c8-5-1-3-6(4-2-5)14-15(12,13)7(9,10)11/h1-4H

InChIKey

NIIJLHLBNABUFL-UHFFFAOYSA-N

Compound name

(4-chlorophenyl) trifluoromethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
Patents: 259.95218 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe