CID 14982720

2-bromophenyl trifluoromethanesulfonate

Structural Information

Molecular Formula

C₇H₄BrF₃O₃S

SMILES

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

InChI

InChI=1S/C7H4BrF3O3S/c8-5-3-1-2-4-6(5)14-15(12,13)7(9,10)11/h1-4H

InChIKey

ZTVGDMVHUBPFGU-UHFFFAOYSA-N

Compound name

(2-bromophenyl) trifluoromethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 303.90167 Da
Monoisotopic Mass: 3.4
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]+	304.90895	145.6
[M+Na]+	326.89089	159.2
[M-H]-	302.89439	148.9
[M+NH4]+	321.93549	164.9
[M+K]+	342.86483	147.4
[M+H-H2O]+	286.89893	144.0
[M+HCOO]-	348.89987	158.4
[M+CH3COO]-	362.91552	192.8
[M+Na-2H]-	324.87634	152.2
[M]+	303.90112	164.0
[M]-	303.90222	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe