CID 11064956

Benzoyl trifluoromethanesulfonate

Structural Information

Molecular Formula

C₈H₅F₃O₄S

SMILES

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

InChI

InChI=1S/C8H5F3O4S/c9-8(10,11)16(13,14)15-7(12)6-4-2-1-3-5-6/h1-5H

InChIKey

GEZVJNXOBFDIPM-UHFFFAOYSA-N

Compound name

trifluoromethylsulfonyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 253.98607 Da
Monoisotopic Mass: 2.6
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]+	254.99335	155.1
[M+Na]+	276.97529	162.2
[M+NH4]+	272.01989	159.1
[M+K]+	292.94923	157.6
[M-H]-	252.97879	149.8
[M+Na-2H]-	274.96074	157.5
[M]+	253.98552	154.6
[M]-	253.98662	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe