CID 175302

72928-29-1

Structural Information

Molecular Formula

C₂₄H₃₁NO

SMILES

CCCCCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C24H31NO/c1-2-3-4-5-6-7-8-9-10-19-26-24-17-15-23(16-18-24)22-13-11-21(20-25)12-14-22/h11-18H,2-10,19H2,1H3

InChIKey

BWRJKFPLVHZYLY-UHFFFAOYSA-N

Compound name

4-(4-undecoxyphenyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 349.24057 Da
Monoisotopic Mass: 8.3
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]+	350.24785	188.1
[M+Na]+	372.22979	195.0
[M-H]-	348.23329	192.0
[M+NH4]+	367.27439	199.8
[M+K]+	388.20373	187.3
[M+H-H2O]+	332.23783	172.7
[M+HCOO]-	394.23877	205.8
[M+CH3COO]-	408.25442	225.8
[M+Na-2H]-	370.21524	189.0
[M]+	349.24002	187.0
[M]-	349.24112	187.0

Literature stripe

literature stripe

Patent stripe

patents stripe