CID 127255720

1337840-44-4

Structural Information

Molecular Formula

C₁₀H₉BrO₂

SMILES

COC1=C(C=CC2=C1CCC2=O)Br

InChI

InChI=1S/C10H9BrO2/c1-13-10-7-3-5-9(12)6(7)2-4-8(10)11/h2,4H,3,5H2,1H3

InChIKey

MKYZWEUUSIEREH-UHFFFAOYSA-N

Compound name

5-bromo-4-methoxy-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 239.97859 Da
Monoisotopic Mass: 2.3
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	144.9
[M+Na]+	262.967808	158.2
[M-H]-	238.971314	152.7
[M+NH4]+	258.012413	169.4
[M+K]+	278.941748	147.6
[M+H-H2O]+	222.975850	146.0
[M+HCOO]-	284.976791	166.4
[M+CH3COO]-	298.992441	188.8
[M+Na-2H]-	260.953256	151.0
[M]+	239.97804142	165.0
[M]-	239.97913858	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe