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
1
Annotation Hits

0
References

1
Patents

320.15247 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.15975 179.7
[M+Na]+ 343.14169 188.9
[M-H]- 319.14519 183.6
[M+NH4]+ 338.18629 188.9
[M+K]+ 359.11563 182.2
[M+H-H2O]+ 303.14973 162.9
[M+HCOO]- 365.15067 191.7
[M+CH3COO]- 379.16632 231.6
[M+Na-2H]- 341.12714 180.3
[M]+ 320.15192 174.2
[M]- 320.15302 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