CID 3018649

3-bromo-5-methylfuran-2(5h)-one

Structural Information

Molecular Formula

SMILES

CC1C=C(C(=O)O1)Br

InChI

InChI=1S/C5H5BrO2/c1-3-2-4(6)5(7)8-3/h2-3H,1H3

InChIKey

QBONKIWPMYSFGP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 175.9473 Da
Monoisotopic Mass: 1.5
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	126.9
[M+Na]+	198.93652	140.3
[M-H]-	174.94002	134.5
[M+NH4]+	193.98112	151.5
[M+K]+	214.91046	131.9
[M+H-H2O]+	158.94456	128.4
[M+HCOO]-	220.94550	149.2
[M+CH3COO]-	234.96115	176.1
[M+Na-2H]-	196.92197	134.6
[M]+	175.94675	146.6
[M]-	175.94785	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe