CID 548641

Phenyl trifluoromethanesulfonate

Structural Information

Molecular Formula

C₇H₅F₃O₃S

SMILES

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

InChI

InChI=1S/C7H5F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h1-5H

InChIKey

GRJHONXDTNBDTC-UHFFFAOYSA-N

Compound name

phenyl trifluoromethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3190
Patents: 225.99115 Da
Monoisotopic Mass: 2.5
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]+	226.99843	139.0
[M+Na]+	248.98037	148.6
[M-H]-	224.98387	139.3
[M+NH4]+	244.02497	157.5
[M+K]+	264.95431	146.0
[M+H-H2O]+	208.98841	131.2
[M+HCOO]-	270.98935	153.7
[M+CH3COO]-	285.00500	181.9
[M+Na-2H]-	246.96582	144.8
[M]+	225.99060	138.6
[M]-	225.99170	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe