CID 855002

1-bromo-3-(ethenesulfonyl)benzene

Structural Information

Molecular Formula

C₈H₇BrO₂S

SMILES

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

InChI

InChI=1S/C8H7BrO2S/c1-2-12(10,11)8-5-3-4-7(9)6-8/h2-6H,1H2

InChIKey

OLIANFUVVGMTDW-UHFFFAOYSA-N

Compound name

1-bromo-3-ethenylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 245.93501 Da
Monoisotopic Mass: 2.6
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]+	246.942286	133.6
[M+Na]+	268.924228	147.1
[M-H]-	244.927734	140.7
[M+NH4]+	263.968833	155.5
[M+K]+	284.898168	134.9
[M+H-H2O]+	228.932270	134.7
[M+HCOO]-	290.933211	150.6
[M+CH3COO]-	304.948861	185.4
[M+Na-2H]-	266.909676	140.9
[M]+	245.93446142	154.5
[M]-	245.93555858	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe