CID 162465

[1,1'-biphenyl]-4-carbonitrile, 4'-(hexyloxy)-

Structural Information

Molecular Formula
C19H21NO
SMILES
CCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C19H21NO/c1-2-3-4-5-14-21-19-12-10-18(11-13-19)17-8-6-16(15-20)7-9-17/h6-13H,2-5,14H2,1H3
InChIKey
YUYXUPYNSOFWFV-UHFFFAOYSA-N
Compound name
4-(4-hexoxyphenyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

451
Patents

279.16232 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.16960 168.5
[M+Na]+ 302.15154 177.5
[M-H]- 278.15504 173.4
[M+NH4]+ 297.19614 182.9
[M+K]+ 318.12548 170.9
[M+H-H2O]+ 262.15958 154.2
[M+HCOO]- 324.16052 187.8
[M+CH3COO]- 338.17617 212.5
[M+Na-2H]- 300.13699 171.9
[M]+ 279.16177 166.0
[M]- 279.16287 166.0
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