CID 555161

2-bromotropone

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C7H5BrO/c8-6-4-2-1-3-5-7(6)9/h1-5H

InChIKey

OKEBJOWOKYAJRA-UHFFFAOYSA-N

Compound name

2-bromocyclohepta-2,4,6-trien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 183.95238 Da
Monoisotopic Mass: 1.6
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]+	184.95966	121.7
[M+Na]+	206.94160	132.1
[M-H]-	182.94510	129.3
[M+NH4]+	201.98620	143.7
[M+K]+	222.91554	126.6
[M+H-H2O]+	166.94964	123.5
[M+HCOO]-	228.95058	143.9
[M+CH3COO]-	242.96623	180.7
[M+Na-2H]-	204.92705	131.0
[M]+	183.95183	136.6
[M]-	183.95293	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe