CID 129941227

1273604-53-7

Structural Information

Molecular Formula

C₁₀H₉BrO₂

SMILES

CC1=CC2=C(C=C1Br)OCCC2=O

InChI

InChI=1S/C10H9BrO2/c1-6-4-7-9(12)2-3-13-10(7)5-8(6)11/h4-5H,2-3H2,1H3

InChIKey

QHMGUUVXVCGCLI-UHFFFAOYSA-N

Compound name

7-bromo-6-methyl-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 239.97859 Da
Monoisotopic Mass: 2.4
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]+	240.985866	142.4
[M+Na]+	262.967808	154.7
[M-H]-	238.971314	150.5
[M+NH4]+	258.012413	163.9
[M+K]+	278.941748	145.2
[M+H-H2O]+	222.975850	143.1
[M+HCOO]-	284.976791	161.0
[M+CH3COO]-	298.992441	189.2
[M+Na-2H]-	260.953256	150.9
[M]+	239.97804142	161.2
[M]-	239.97913858	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe