CID 1502047

1700-31-8

Structural Information

Molecular Formula

C₁₄H₁₃BrO

SMILES

C1=CC=C(C=C1)COC2=CC=CC(=C2)CBr

InChI

InChI=1S/C14H13BrO/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9H,10-11H2

InChIKey

ITJWNXBZSFIJTP-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-3-phenylmethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 345
Patents: 276.01498 Da
Monoisotopic Mass: 4.3
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]+	277.02226	154.6
[M+Na]+	299.00420	165.0
[M-H]-	275.00770	163.5
[M+NH4]+	294.04880	174.2
[M+K]+	314.97814	153.5
[M+H-H2O]+	259.01224	153.9
[M+HCOO]-	321.01318	176.6
[M+CH3COO]-	335.02883	194.9
[M+Na-2H]-	296.98965	162.6
[M]+	276.01443	174.0
[M]-	276.01553	174.0

Literature stripe

literature stripe

Patent stripe

patents stripe