CID 56994

95965-50-7

Structural Information

Molecular Formula

C₁₅H₁₁BrO₂

SMILES

C1=CC=C(C=C1)C2C3=CC=CC=C3C(C(=O)O2)Br

InChI

InChI=1S/C15H11BrO2/c16-13-11-8-4-5-9-12(11)14(18-15(13)17)10-6-2-1-3-7-10/h1-9,13-14H

InChIKey

KGAZATDFUNTJHG-UHFFFAOYSA-N

Compound name

4-bromo-1-phenyl-1,4-dihydroisochromen-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 301.99423 Da
Monoisotopic Mass: 3.9
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]+	303.00151	160.7
[M+Na]+	324.98345	171.8
[M-H]-	300.98695	171.2
[M+NH4]+	320.02805	179.1
[M+K]+	340.95739	161.4
[M+H-H2O]+	284.99149	159.9
[M+HCOO]-	346.99243	178.9
[M+CH3COO]-	361.00808	174.9
[M+Na-2H]-	322.96890	168.3
[M]+	301.99368	178.5
[M]-	301.99478	178.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe