CID 69879630

1-bromo-3-fluoromethanesulfonylbenzene

Structural Information

Molecular Formula

C₇H₆BrFO₂S

SMILES

C1=CC(=CC(=C1)Br)S(=O)(=O)CF

InChI

InChI=1S/C7H6BrFO2S/c8-6-2-1-3-7(4-6)12(10,11)5-9/h1-4H,5H2

InChIKey

BPRBWCYTGOJMSD-UHFFFAOYSA-N

Compound name

1-bromo-3-(fluoromethylsulfonyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 251.92558 Da
Monoisotopic Mass: 2.5
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]+	252.932856	133.9
[M+Na]+	274.914798	147.6
[M-H]-	250.918304	139.9
[M+NH4]+	269.959403	155.6
[M+K]+	290.888738	135.7
[M+H-H2O]+	234.922840	134.2
[M+HCOO]-	296.923781	150.1
[M+CH3COO]-	310.939431	186.0
[M+Na-2H]-	272.900246	141.0
[M]+	251.92503142	154.1
[M]-	251.92612858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe