CID 300114

1-bromo-4-[(trifluoromethyl)sulfonyl]benzene

Structural Information

Molecular Formula

C₇H₄BrF₃O₂S

SMILES

C1=CC(=CC=C1S(=O)(=O)C(F)(F)F)Br

InChI

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

InChIKey

BRNFLBCPGQCBQQ-UHFFFAOYSA-N

Compound name

1-bromo-4-(trifluoromethylsulfonyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 283
Patents: 287.90674 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]+	288.91402	150.5
[M+Na]+	310.89596	151.3
[M+NH4]+	305.94056	153.0
[M+K]+	326.86990	151.0
[M-H]-	286.89946	146.1
[M+Na-2H]-	308.88141	151.7
[M]+	287.90619	148.5
[M]-	287.90729	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe