CID 170468

41122-71-8

Structural Information

Molecular Formula

C₂₀H₂₃N

SMILES

CCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C20H23N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h8-15H,2-7H2,1H3

InChIKey

ZGOWXOZNUNZPAV-UHFFFAOYSA-N

Compound name

4-(4-heptylphenyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 845
Patents: 277.18304 Da
Monoisotopic Mass: 6.8
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]+	278.190316	169.7
[M+Na]+	300.172258	178.5
[M-H]-	276.175764	174.5
[M+NH4]+	295.216863	184.2
[M+K]+	316.146198	171.0
[M+H-H2O]+	260.180300	155.4
[M+HCOO]-	322.181241	188.5
[M+CH3COO]-	336.196891	213.4
[M+Na-2H]-	298.157706	172.6
[M]+	277.18249142	166.2
[M]-	277.18358858	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe