CID 99939053

433-21-6

Structural Information

Molecular Formula

C₈H₆BrFO₃S

SMILES

C1=CC(=CC=C1C(=O)CBr)S(=O)(=O)F

InChI

InChI=1S/C8H6BrFO3S/c9-5-8(11)6-1-3-7(4-2-6)14(10,12)13/h1-4H,5H2

InChIKey

RWHNIEOAPNZZGI-UHFFFAOYSA-N

Compound name

4-(2-bromoacetyl)benzenesulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 279.9205 Da
Monoisotopic Mass: 2.2
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]+	280.927776	140.2
[M+Na]+	302.909718	153.1
[M-H]-	278.913224	146.0
[M+NH4]+	297.954323	160.5
[M+K]+	318.883658	141.4
[M+H-H2O]+	262.917760	140.1
[M+HCOO]-	324.918701	155.5
[M+CH3COO]-	338.934351	190.6
[M+Na-2H]-	300.895166	145.9
[M]+	279.91995142	160.8
[M]-	279.92104858	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe