CID 4417701

4,4'-[hexane-1,6-diylbis(oxy)]bisbenzonitrile

Structural Information

Molecular Formula
C20H20N2O2
SMILES
C1=CC(=CC=C1C#N)OCCCCCCOC2=CC=C(C=C2)C#N
InChI
InChI=1S/C20H20N2O2/c21-15-17-5-9-19(10-6-17)23-13-3-1-2-4-14-24-20-11-7-18(16-22)8-12-20/h5-12H,1-4,13-14H2
InChIKey
NSIXQDMKFBNVGX-UHFFFAOYSA-N
Compound name
4-[6-(4-cyanophenoxy)hexoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

320.15247 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.159746 179.7
[M+Na]+ 343.141688 188.9
[M-H]- 319.145194 183.6
[M+NH4]+ 338.186293 188.9
[M+K]+ 359.115628 182.2
[M+H-H2O]+ 303.149730 162.9
[M+HCOO]- 365.150671 191.7
[M+CH3COO]- 379.166321 231.6
[M+Na-2H]- 341.127136 180.3
[M]+ 320.15192142 174.2
[M]- 320.15301858 174.2
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