CID 588896

4-propoxyphthalonitrile

Structural Information

Molecular Formula

C₁₁H₁₀N₂O

SMILES

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

InChI

InChI=1S/C11H10N2O/c1-2-5-14-11-4-3-9(7-12)10(6-11)8-13/h3-4,6H,2,5H2,1H3

InChIKey

RDLZRCSOLOTEPK-UHFFFAOYSA-N

Compound name

4-propoxybenzene-1,2-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 186.07932 Da
Monoisotopic Mass: 2.2
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]+	187.086596	150.5
[M+Na]+	209.068538	160.8
[M-H]-	185.072044	154.2
[M+NH4]+	204.113143	163.8
[M+K]+	225.042478	157.3
[M+H-H2O]+	169.076580	135.7
[M+HCOO]-	231.077521	163.7
[M+CH3COO]-	245.093171	216.0
[M+Na-2H]-	207.053986	153.2
[M]+	186.07877142	144.1
[M]-	186.07986858	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe