CID 10678864

1-bromohex-5-en-2-one

Structural Information

Molecular Formula

SMILES

C=CCCC(=O)CBr

InChI

InChI=1S/C6H9BrO/c1-2-3-4-6(8)5-7/h2H,1,3-5H2

InChIKey

SICVUWZDYJMQCT-UHFFFAOYSA-N

Compound name

1-bromohex-5-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 175.98367 Da
Monoisotopic Mass: 1.8
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]+	176.99095	129.6
[M+Na]+	198.97289	140.7
[M-H]-	174.97639	132.8
[M+NH4]+	194.01749	153.3
[M+K]+	214.94683	130.4
[M+H-H2O]+	158.98093	130.7
[M+HCOO]-	220.98187	150.6
[M+CH3COO]-	234.99752	179.1
[M+Na-2H]-	196.95834	136.7
[M]+	175.98312	148.6
[M]-	175.98422	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe