CID 297963

4-benzyloxy-3-methoxyphenylacetonitrile

Structural Information

Molecular Formula

C₁₆H₁₅NO₂

SMILES

COC1=C(C=CC(=C1)CC#N)OCC2=CC=CC=C2

InChI

InChI=1S/C16H15NO2/c1-18-16-11-13(9-10-17)7-8-15(16)19-12-14-5-3-2-4-6-14/h2-8,11H,9,12H2,1H3

InChIKey

KSOYPRFHKIOHMY-UHFFFAOYSA-N

Compound name

2-(3-methoxy-4-phenylmethoxyphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 253.11028 Da
Monoisotopic Mass: 2.8
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]+	254.11756	159.2
[M+Na]+	276.09950	169.2
[M-H]-	252.10300	164.6
[M+NH4]+	271.14410	174.4
[M+K]+	292.07344	163.9
[M+H-H2O]+	236.10754	145.2
[M+HCOO]-	298.10848	179.6
[M+CH3COO]-	312.12413	206.3
[M+Na-2H]-	274.08495	164.0
[M]+	253.10973	156.9
[M]-	253.11083	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe