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]+ 313.227426 174.2
[M+Na]+ 335.209368 182.1
[M-H]- 311.212874 176.9
[M+NH4]+ 330.253973 184.3
[M+K]+ 351.183308 177.1
[M+H-H2O]+ 295.217410 158.3
[M+HCOO]- 357.218351 185.6
[M+CH3COO]- 371.234001 233.3
[M+Na-2H]- 333.194816 174.1
[M]+ 312.21960142 170.0
[M]- 312.22069858 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