CID 18676223

3-propoxybenzonitrile

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CCCOC1=CC=CC(=C1)C#N

InChI

InChI=1S/C10H11NO/c1-2-6-12-10-5-3-4-9(7-10)8-11/h3-5,7H,2,6H2,1H3

InChIKey

BVVMPMWDXLECHD-UHFFFAOYSA-N

Compound name

3-propoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 154
Patents: 161.08406 Da
Monoisotopic Mass: 2.7
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]+	162.091336	133.3
[M+Na]+	184.073278	143.4
[M-H]-	160.076784	136.7
[M+NH4]+	179.117883	152.3
[M+K]+	200.047218	140.6
[M+H-H2O]+	144.081320	121.3
[M+HCOO]-	206.082261	154.2
[M+CH3COO]-	220.097911	191.3
[M+Na-2H]-	182.058726	140.0
[M]+	161.08351142	130.2
[M]-	161.08460858	130.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe