CID 11286939

4-bromo-6-methyl-2h-pyran-2-one

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=O)O1)Br

InChI

InChI=1S/C6H5BrO2/c1-4-2-5(7)3-6(8)9-4/h2-3H,1H3

InChIKey

LLFSFJYWGVKYRP-UHFFFAOYSA-N

Compound name

4-bromo-6-methylpyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 40
Patents: 187.9473 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]+	188.95458	124.8
[M+Na]+	210.93652	138.7
[M-H]-	186.94002	132.7
[M+NH4]+	205.98112	147.4
[M+K]+	226.91046	129.9
[M+H-H2O]+	170.94456	125.8
[M+HCOO]-	232.94550	147.6
[M+CH3COO]-	246.96115	178.6
[M+Na-2H]-	208.92197	135.3
[M]+	187.94675	145.7
[M]-	187.94785	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe