CID 125008

93128-04-2

Structural Information

Molecular Formula

C₉H₆BrF₃O₄S

SMILES

C1=CC(=CC=C1C(=O)COS(=O)(=O)C(F)(F)F)Br

InChI

InChI=1S/C9H6BrF3O4S/c10-7-3-1-6(2-4-7)8(14)5-17-18(15,16)9(11,12)13/h1-4H,5H2

InChIKey

YMYKWFCLILHEJB-UHFFFAOYSA-N

Compound name

[2-(4-bromophenyl)-2-oxoethyl] trifluoromethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 11
Patents: 345.91223 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]+	346.91951	155.8
[M+Na]+	368.90145	168.3
[M-H]-	344.90495	158.7
[M+NH4]+	363.94605	173.2
[M+K]+	384.87539	156.4
[M+H-H2O]+	328.90949	153.7
[M+HCOO]-	390.91043	167.4
[M+CH3COO]-	404.92608	200.2
[M+Na-2H]-	366.88690	160.7
[M]+	345.91168	175.0
[M]-	345.91278	175.0

Literature stripe

literature stripe

Patent stripe

patents stripe