CID 572481

P-tolyl trifluoromethanesulfonate

Structural Information

Molecular Formula

C₈H₇F₃O₃S

SMILES

CC1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C8H7F3O3S/c1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11/h2-5H,1H3

InChIKey

XXSBXVHIYGQWDV-UHFFFAOYSA-N

Compound name

(4-methylphenyl) trifluoromethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 231
Patents: 240.0068 Da
Monoisotopic Mass: 3.0
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]+	241.01408	153.8
[M+Na]+	262.99602	162.0
[M+NH4]+	258.04062	158.6
[M+K]+	278.96996	156.3
[M-H]-	238.99952	149.4
[M+Na-2H]-	260.98147	156.7
[M]+	240.00625	153.9
[M]-	240.00735	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe