CID 22224541

98021-79-5

Structural Information

Molecular Formula

SMILES

C1COCC(C1=O)Br

InChI

InChI=1S/C5H7BrO2/c6-4-3-8-2-1-5(4)7/h4H,1-3H2

InChIKey

ZGULSQDBOSMIBZ-UHFFFAOYSA-N

Compound name

3-bromooxan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 216
Patents: 177.96294 Da
Monoisotopic Mass: 0.4
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]+	178.97022	127.6
[M+Na]+	200.95216	138.0
[M-H]-	176.95566	134.2
[M+NH4]+	195.99676	149.9
[M+K]+	216.92610	129.9
[M+H-H2O]+	160.96020	128.6
[M+HCOO]-	222.96114	146.5
[M+CH3COO]-	236.97679	175.6
[M+Na-2H]-	198.93761	136.2
[M]+	177.96239	143.7
[M]-	177.96349	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe