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

7
Patents

228.12627 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.13355 158.5
[M+Na]+ 251.11549 168.0
[M-H]- 227.11899 161.9
[M+NH4]+ 246.16009 170.7
[M+K]+ 267.08943 164.1
[M+H-H2O]+ 211.12353 143.3
[M+HCOO]- 273.12447 171.1
[M+CH3COO]- 287.14012 221.8
[M+Na-2H]- 249.10094 160.3
[M]+ 228.12572 152.9
[M]- 228.12682 152.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe