CID 10685169

3-(trifluoromethyl)phenyl trifluoromethanesulphonate

Structural Information

Molecular Formula

C₈H₄F₆O₃S

SMILES

C1=CC(=CC(=C1)OS(=O)(=O)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C8H4F6O3S/c9-7(10,11)5-2-1-3-6(4-5)17-18(15,16)8(12,13)14/h1-4H

InChIKey

RTVXJTWXYGSQAI-UHFFFAOYSA-N

Compound name

[3-(trifluoromethyl)phenyl] trifluoromethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 293.97855 Da
Monoisotopic Mass: 3.6
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]+	294.98583	150.8
[M+Na]+	316.96777	161.1
[M-H]-	292.97127	147.4
[M+NH4]+	312.01237	166.4
[M+K]+	332.94171	157.6
[M+H-H2O]+	276.97581	140.6
[M+HCOO]-	338.97675	160.4
[M+CH3COO]-	352.99240	194.6
[M+Na-2H]-	314.95322	154.9
[M]+	293.97800	146.6
[M]-	293.97910	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe