CID 104289

4'-octyl-4-cyanobiphenyl

Structural Information

Molecular Formula
C21H25N
SMILES
CCCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C21H25N/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(17-22)12-16-21/h9-16H,2-8H2,1H3
InChIKey
CSQPODPWWMOTIY-UHFFFAOYSA-N
Compound name
4-(4-octylphenyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

44
References

842
Patents

291.1987 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.205976 173.7
[M+Na]+ 314.187918 182.0
[M-H]- 290.191424 178.2
[M+NH4]+ 309.232523 187.6
[M+K]+ 330.161858 174.3
[M+H-H2O]+ 274.195960 159.2
[M+HCOO]- 336.196901 192.1
[M+CH3COO]- 350.212551 216.1
[M+Na-2H]- 312.173366 176.0
[M]+ 291.19815142 170.5
[M]- 291.19924858 170.5
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