CID 44630254

4-dodecyloxyphthalonitrile

Structural Information

Molecular Formula
C20H28N2O
SMILES
CCCCCCCCCCCCOC1=CC(=C(C=C1)C#N)C#N
InChI
InChI=1S/C20H28N2O/c1-2-3-4-5-6-7-8-9-10-11-14-23-20-13-12-18(16-21)19(15-20)17-22/h12-13,15H,2-11,14H2,1H3
InChIKey
SWVGQFFVXRAJRQ-UHFFFAOYSA-N
Compound name
4-dodecoxybenzene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

312.22015 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.22743 174.2
[M+Na]+ 335.20937 182.1
[M-H]- 311.21287 176.9
[M+NH4]+ 330.25397 184.3
[M+K]+ 351.18331 177.1
[M+H-H2O]+ 295.21741 158.3
[M+HCOO]- 357.21835 185.6
[M+CH3COO]- 371.23400 233.3
[M+Na-2H]- 333.19482 174.1
[M]+ 312.21960 170.0
[M]- 312.22070 170.0
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