CID 15837459

99848-02-9

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC1)Br

InChI

InChI=1S/C5H5BrO2/c1-3-2-8-5(7)4(3)6/h2H2,1H3

InChIKey

ILOPSRAMCLRQDX-UHFFFAOYSA-N

Compound name

4-bromo-3-methyl-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 175.9473 Da
Monoisotopic Mass: 1.0
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	126.9
[M+Na]+	198.936518	140.3
[M-H]-	174.940024	134.5
[M+NH4]+	193.981123	151.5
[M+K]+	214.910458	131.9
[M+H-H2O]+	158.944560	128.4
[M+HCOO]-	220.945501	149.2
[M+CH3COO]-	234.961151	176.1
[M+Na-2H]-	196.921966	134.6
[M]+	175.94675142	146.6
[M]-	175.94784858	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe