CID 104172

52364-72-4

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

3
Annotation Hits: 1
References: 251
Patents: 293.17798 Da
Monoisotopic Mass: 6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	294.18526	172.9
[M+Na]+	316.16720	186.8
[M+NH4]+	311.21180	178.0
[M+K]+	332.14114	174.0
[M-H]-	292.17070	170.4
[M+Na-2H]-	314.15265	178.8
[M]+	293.17743	173.6
[M]-	293.17853	173.6

Literature stripe

literature stripe

Patent stripe

patents stripe