CID 546656

4-butoxyphthalonitrile

Structural Information

Molecular Formula

C₁₂H₁₂N₂O

SMILES

CCCCOC1=CC(=C(C=C1)C#N)C#N

InChI

InChI=1S/C12H12N2O/c1-2-3-6-15-12-5-4-10(8-13)11(7-12)9-14/h4-5,7H,2-3,6H2,1H3

InChIKey

AVGCGXBXMPWLOW-UHFFFAOYSA-N

Compound name

4-butoxybenzene-1,2-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 200.09496 Da
Monoisotopic Mass: 2.6
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]+	201.10224	168.2
[M+Na]+	223.08418	177.2
[M+NH4]+	218.12878	169.0
[M+K]+	239.05812	166.1
[M-H]-	199.08768	158.6
[M+Na-2H]-	221.06963	167.8
[M]+	200.09441	165.5
[M]-	200.09551	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe