CID 22397826

2728-70-3

Structural Information

Molecular Formula

C₇H₄BrF₃O₂S

SMILES

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

InChI

InChI=1S/C7H4BrF3O2S/c8-5-2-1-3-6(4-5)14(12,13)7(9,10)11/h1-4H

InChIKey

VHAFOFLCIMSUTR-UHFFFAOYSA-N

Compound name

1-bromo-3-(trifluoromethylsulfonyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 287.90674 Da
Monoisotopic Mass: 3.3
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]+	288.91402	142.5
[M+Na]+	310.89596	156.4
[M-H]-	286.89946	145.9
[M+NH4]+	305.94056	162.6
[M+K]+	326.86990	144.1
[M+H-H2O]+	270.90400	141.2
[M+HCOO]-	332.90494	155.2
[M+CH3COO]-	346.92059	190.9
[M+Na-2H]-	308.88141	148.9
[M]+	287.90619	159.7
[M]-	287.90729	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe