CID 18956567

Schembl9427409

Structural Information

Molecular Formula

C₁₅H₁₃BrO₂

SMILES

COC1=C(C=CC=C1C(=O)C2=CC=CC=C2)CBr

InChI

InChI=1S/C15H13BrO2/c1-18-15-12(10-16)8-5-9-13(15)14(17)11-6-3-2-4-7-11/h2-9H,10H2,1H3

InChIKey

WAXNWQKNFZDHOM-UHFFFAOYSA-N

Compound name

[3-(bromomethyl)-2-methoxyphenyl]-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 304.0099 Da
Monoisotopic Mass: 3.8
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]+	305.017176	160.7
[M+Na]+	326.999118	171.3
[M-H]-	303.002624	169.8
[M+NH4]+	322.043723	179.3
[M+K]+	342.973058	160.0
[M+H-H2O]+	287.007160	159.7
[M+HCOO]-	349.008101	181.7
[M+CH3COO]-	363.023751	200.6
[M+Na-2H]-	324.984566	166.3
[M]+	304.00935142	180.9
[M]-	304.01044858	180.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe