CID 4228019

3-iodobenzyloxybenzene

Structural Information

Molecular Formula

C₁₃H₁₁IO

SMILES

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

InChI

InChI=1S/C13H11IO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10H2

InChIKey

QMKHOPJXDQAHBG-UHFFFAOYSA-N

Compound name

1-iodo-3-phenylmethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 235
Patents: 309.98547 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]+	310.99275	152.7
[M+Na]+	332.97469	153.2
[M-H]-	308.97819	151.8
[M+NH4]+	328.01929	166.5
[M+K]+	348.94863	155.7
[M+H-H2O]+	292.98273	141.8
[M+HCOO]-	354.98367	172.0
[M+CH3COO]-	368.99932	193.4
[M+Na-2H]-	330.96014	148.0
[M]+	309.98492	150.5
[M]-	309.98602	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe