CID 556941

51865-32-8

Structural Information

Molecular Formula

SMILES

C1CC(=O)C=C1Br

InChI

InChI=1S/C5H5BrO/c6-4-1-2-5(7)3-4/h3H,1-2H2

InChIKey

SLILNCISGMCZCQ-UHFFFAOYSA-N

Compound name

3-bromocyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 187
Patents: 159.95238 Da
Monoisotopic Mass: 0.9
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]+	160.959656	125.0
[M+Na]+	182.941598	137.7
[M-H]-	158.945104	131.7
[M+NH4]+	177.986203	151.2
[M+K]+	198.915538	128.0
[M+H-H2O]+	142.949640	126.4
[M+HCOO]-	204.950581	148.0
[M+CH3COO]-	218.966231	173.3
[M+Na-2H]-	180.927046	132.4
[M]+	159.95183142	142.4
[M]-	159.95292858	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe