CID 555605

426-58-4

Structural Information

Molecular Formula

C₇H₅F₃O₂S

SMILES

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

InChI

InChI=1S/C7H5F3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-5H

InChIKey

UPGBQYFXKAKWQC-UHFFFAOYSA-N

Compound name

trifluoromethylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1060
Patents: 209.99623 Da
Monoisotopic Mass: 2.7
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]+	211.00351	135.4
[M+Na]+	232.98545	145.2
[M-H]-	208.98895	135.8
[M+NH4]+	228.03005	154.6
[M+K]+	248.95939	142.1
[M+H-H2O]+	192.99349	127.9
[M+HCOO]-	254.99443	149.9
[M+CH3COO]-	269.01008	179.9
[M+Na-2H]-	230.97090	141.0
[M]+	209.99568	133.6
[M]-	209.99678	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe