CID 519953

3-(4-methoxyphenyl)propionitrile

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

COC1=CC=C(C=C1)CCC#N

InChI

InChI=1S/C10H11NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3H2,1H3

InChIKey

ORAXBZFDDWPRRD-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 118
Patents: 161.08406 Da
Monoisotopic Mass: 2.1
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]+	162.09134	135.0
[M+Na]+	184.07328	147.7
[M+NH4]+	179.11788	140.5
[M+K]+	200.04722	137.6
[M-H]-	160.07678	130.3
[M+Na-2H]-	182.05873	139.9
[M]+	161.08351	134.7
[M]-	161.08461	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe