CID 23391098

5p2chpa

Structural Information

Molecular Formula
C27H34
SMILES
CCCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C3CCC(CC3)CC
InChI
InChI=1S/C27H34/c1-3-5-6-7-23-8-10-24(11-9-23)12-13-25-16-20-27(21-17-25)26-18-14-22(4-2)15-19-26/h8-11,16-17,20-22,26H,3-7,14-15,18-19H2,1-2H3
InChIKey
FZKNMFUSKAWRST-UHFFFAOYSA-N
Compound name
1-(4-ethylcyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

358.26605 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.27333 193.6
[M+Na]+ 381.25527 200.0
[M-H]- 357.25877 198.5
[M+NH4]+ 376.29987 204.6
[M+K]+ 397.22921 188.9
[M+H-H2O]+ 341.26331 178.4
[M+HCOO]- 403.26425 205.4
[M+CH3COO]- 417.27990 222.3
[M+Na-2H]- 379.24072 191.1
[M]+ 358.26550 185.1
[M]- 358.26660 185.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe