CID 67516197

1374357-85-3

Structural Information

Molecular Formula

C₁₀H₉BrO₂

SMILES

CC1CC2=C(C=CC(=C2)Br)C(=O)O1

InChI

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

InChIKey

FQXNEJZEPHQHEK-UHFFFAOYSA-N

Compound name

6-bromo-3-methyl-3,4-dihydroisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 239.97859 Da
Monoisotopic Mass: 2.9
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]+	240.98587	139.7
[M+Na]+	262.96781	144.4
[M+NH4]+	258.01241	145.5
[M+K]+	278.94175	144.1
[M-H]-	238.97131	142.2
[M+Na-2H]-	260.95326	142.7
[M]+	239.97804	140.0
[M]-	239.97914	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe