CID 100887

4-cyano-4'-nonoxybiphenyl

Structural Information

Molecular Formula
C22H27NO
SMILES
CCCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C22H27NO/c1-2-3-4-5-6-7-8-17-24-22-15-13-21(14-16-22)20-11-9-19(18-23)10-12-20/h9-16H,2-8,17H2,1H3
InChIKey
NJQLLUIPSJLJHY-UHFFFAOYSA-N
Compound name
4-(4-nonoxyphenyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

66
Patents

321.20926 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.216536 180.3
[M+Na]+ 344.198478 188.1
[M-H]- 320.201984 184.6
[M+NH4]+ 339.243083 193.1
[M+K]+ 360.172418 180.8
[M+H-H2O]+ 304.206520 165.4
[M+HCOO]- 366.207461 198.6
[M+CH3COO]- 380.223111 220.5
[M+Na-2H]- 342.183926 182.2
[M]+ 321.20871142 178.7
[M]- 321.20980858 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe