CID 89586

22071-24-5

Structural Information

Molecular Formula

C₁₄H₁₁BrO

SMILES

C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2)CBr

InChI

InChI=1S/C14H11BrO/c15-10-11-5-4-8-13(9-11)14(16)12-6-2-1-3-7-12/h1-9H,10H2

InChIKey

SZJQXQICJDHRJE-UHFFFAOYSA-N

Compound name

[3-(bromomethyl)phenyl]-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 241
Patents: 273.99933 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]+	275.00661	153.6
[M+Na]+	296.98855	164.0
[M-H]-	272.99205	162.6
[M+NH4]+	292.03315	173.2
[M+K]+	312.96249	152.4
[M+H-H2O]+	256.99659	153.1
[M+HCOO]-	318.99753	174.9
[M+CH3COO]-	333.01318	194.9
[M+Na-2H]-	294.97400	160.5
[M]+	273.99878	171.8
[M]-	273.99988	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe