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: 40
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	145.4
[M+Na]+	276.97529	154.4
[M-H]-	252.97879	145.6
[M+NH4]+	272.01989	162.5
[M+K]+	292.94923	152.0
[M+H-H2O]+	236.98333	137.4
[M+HCOO]-	298.98427	159.2
[M+CH3COO]-	312.99992	186.1
[M+Na-2H]-	274.96074	149.9
[M]+	253.98552	145.4
[M]-	253.98662	145.4

Literature stripe

literature stripe

Patent stripe

patents stripe