CID 538284

4-hexyloxyphthalonitrile

Structural Information

Molecular Formula

C₁₄H₁₆N₂O

SMILES

CCCCCCOC1=CC(=C(C=C1)C#N)C#N

InChI

InChI=1S/C14H16N2O/c1-2-3-4-5-8-17-14-7-6-12(10-15)13(9-14)11-16/h6-7,9H,2-5,8H2,1H3

InChIKey

BMXSATBWGFIAPA-UHFFFAOYSA-N

Compound name

4-hexoxybenzene-1,2-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 228.12627 Da
Monoisotopic Mass: 3.7
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]+	229.133546	158.5
[M+Na]+	251.115488	168.0
[M-H]-	227.118994	161.9
[M+NH4]+	246.160093	170.7
[M+K]+	267.089428	164.1
[M+H-H2O]+	211.123530	143.3
[M+HCOO]-	273.124471	171.1
[M+CH3COO]-	287.140121	221.8
[M+Na-2H]-	249.100936	160.3
[M]+	228.12572142	152.9
[M]-	228.12681858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe