CID 29040640

1036470-23-1

Structural Information

Molecular Formula

C₁₆H₁₄ClNO₂

SMILES

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

InChI

InChI=1S/C16H14ClNO2/c1-19-16-8-12(9-17)5-6-15(16)20-11-14-4-2-3-13(7-14)10-18/h2-8H,9,11H2,1H3

InChIKey

PCSUAWCTMRHOEP-UHFFFAOYSA-N

Compound name

3-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 287.07132 Da
Monoisotopic Mass: 3.2
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]+	288.078596	164.7
[M+Na]+	310.060538	176.5
[M-H]-	286.064044	170.3
[M+NH4]+	305.105143	179.9
[M+K]+	326.034478	169.5
[M+H-H2O]+	270.068580	151.6
[M+HCOO]-	332.069521	181.1
[M+CH3COO]-	346.085171	210.6
[M+Na-2H]-	308.045986	168.5
[M]+	287.07077142	164.9
[M]-	287.07186858	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.