CID 4532123

69932-31-6

Structural Information

Molecular Formula

C₁₀H₇BrO₂

SMILES

CC1=C(C(=O)C2=CC=CC=C2O1)Br

InChI

InChI=1S/C10H7BrO2/c1-6-9(11)10(12)7-4-2-3-5-8(7)13-6/h2-5H,1H3

InChIKey

FDWRTQHFRUGBHY-UHFFFAOYSA-N

Compound name

3-bromo-2-methylchromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 237.96294 Da
Monoisotopic Mass: 2.8
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]+	238.97022	139.1
[M+Na]+	260.95216	153.2
[M-H]-	236.95566	147.8
[M+NH4]+	255.99676	160.8
[M+K]+	276.92610	143.5
[M+H-H2O]+	220.96020	139.7
[M+HCOO]-	282.96114	160.4
[M+CH3COO]-	296.97679	188.6
[M+Na-2H]-	258.93761	149.4
[M]+	237.96239	160.5
[M]-	237.96349	160.5

Literature stripe

literature stripe

Patent stripe

patents stripe