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
4
Annotation Hits

2
References

441
Patents

279.16232 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.169596 168.5
[M+Na]+ 302.151538 177.5
[M-H]- 278.155044 173.4
[M+NH4]+ 297.196143 182.9
[M+K]+ 318.125478 170.9
[M+H-H2O]+ 262.159580 154.2
[M+HCOO]- 324.160521 187.8
[M+CH3COO]- 338.176171 212.5
[M+Na-2H]- 300.136986 171.9
[M]+ 279.16177142 166.0
[M]- 279.16286858 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