CID 104172

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

Structural Information

Molecular Formula
C20H23NO
SMILES
CCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C20H23NO/c1-2-3-4-5-6-15-22-20-13-11-19(12-14-20)18-9-7-17(16-21)8-10-18/h7-14H,2-6,15H2,1H3
InChIKey
JPBFKTCKZLMJED-UHFFFAOYSA-N
Compound name
4-(4-heptoxyphenyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

230
Patents

293.17798 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.185256 172.5
[M+Na]+ 316.167198 181.1
[M-H]- 292.170704 177.2
[M+NH4]+ 311.211803 186.3
[M+K]+ 332.141138 174.2
[M+H-H2O]+ 276.175240 157.9
[M+HCOO]- 338.176181 191.4
[M+CH3COO]- 352.191831 215.2
[M+Na-2H]- 314.152646 175.3
[M]+ 293.17743142 170.2
[M]- 293.17852858 170.2
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