CID 70042

836-42-0

Structural Information

Molecular Formula

C₁₄H₁₃ClO

SMILES

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

InChI

InChI=1S/C14H13ClO/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,10-11H2

InChIKey

UYQPSKUPEXAQRJ-UHFFFAOYSA-N

Compound name

1-(chloromethyl)-4-phenylmethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1323
Patents: 232.06549 Da
Monoisotopic Mass: 3.6
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]+	233.07277	149.4
[M+Na]+	255.05471	157.8
[M-H]-	231.05821	155.8
[M+NH4]+	250.09931	168.1
[M+K]+	271.02865	152.5
[M+H-H2O]+	215.06275	142.8
[M+HCOO]-	277.06369	169.4
[M+CH3COO]-	291.07934	189.0
[M+Na-2H]-	253.04016	156.3
[M]+	232.06494	152.4
[M]-	232.06604	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe