CID 67387081

959961-65-0

Structural Information

Molecular Formula

C₇H₆BrFO₂S

SMILES

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

InChI

InChI=1S/C7H6BrFO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,1H3

InChIKey

LVCOOUAQCQKOJG-UHFFFAOYSA-N

Compound name

2-bromo-1-fluoro-4-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 229
Patents: 251.92558 Da
Monoisotopic Mass: 2.0
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]+	252.93286	133.0
[M+Na]+	274.91480	147.4
[M-H]-	250.91830	139.3
[M+NH4]+	269.95940	154.9
[M+K]+	290.88874	135.5
[M+H-H2O]+	234.92284	133.4
[M+HCOO]-	296.92378	149.1
[M+CH3COO]-	310.93943	187.1
[M+Na-2H]-	272.90025	139.5
[M]+	251.92503	153.5
[M]-	251.92613	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe