CID 10856029

3-bromo-5,6-dihydro-2h-pyran-2-one

Structural Information

Molecular Formula

SMILES

C1COC(=O)C(=C1)Br

InChI

InChI=1S/C5H5BrO2/c6-4-2-1-3-8-5(4)7/h2H,1,3H2

InChIKey

NDCHEWALMADBPH-UHFFFAOYSA-N

Compound name

5-bromo-2,3-dihydropyran-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 175.9473 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]+	176.954576	125.1
[M+Na]+	198.936518	136.5
[M-H]-	174.940024	132.1
[M+NH4]+	193.981123	147.6
[M+K]+	214.910458	128.3
[M+H-H2O]+	158.944560	126.1
[M+HCOO]-	220.945501	145.4
[M+CH3COO]-	234.961151	175.2
[M+Na-2H]-	196.921966	134.7
[M]+	175.94675142	142.6
[M]-	175.94784858	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe