CID 561231

2-chloro-6-benzyloxybenzonitrile

Structural Information

Molecular Formula

C₁₄H₁₀ClNO

SMILES

C1=CC=C(C=C1)COC2=C(C(=CC=C2)Cl)C#N

InChI

InChI=1S/C14H10ClNO/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8H,10H2

InChIKey

CEFUICQUABSEPM-UHFFFAOYSA-N

Compound name

2-chloro-6-phenylmethoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 243.04509 Da
Monoisotopic Mass: 3.7
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]+	244.052366	154.7
[M+Na]+	266.034308	166.6
[M-H]-	242.037814	160.3
[M+NH4]+	261.078913	171.2
[M+K]+	282.008248	159.3
[M+H-H2O]+	226.042350	142.0
[M+HCOO]-	288.043291	171.4
[M+CH3COO]-	302.058941	202.4
[M+Na-2H]-	264.019756	160.1
[M]+	243.04454142	152.6
[M]-	243.04563858	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe