CID 18993720

3-bromomethyl-2-furanone

Structural Information

Molecular Formula

SMILES

C1=COC(=O)C1CBr

InChI

InChI=1S/C5H5BrO2/c6-3-4-1-2-8-5(4)7/h1-2,4H,3H2

InChIKey

GCPAUPCDKCLFRB-UHFFFAOYSA-N

Compound name

3-(bromomethyl)-3H-furan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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]+	176.95458	127.8
[M+Na]+	198.93652	140.4
[M-H]-	174.94002	135.0
[M+NH4]+	193.98112	152.1
[M+K]+	214.91046	132.0
[M+H-H2O]+	158.94456	129.1
[M+HCOO]-	220.94550	150.1
[M+CH3COO]-	234.96115	175.0
[M+Na-2H]-	196.92197	136.1
[M]+	175.94675	147.1
[M]-	175.94785	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe