CID 23391114

1-ethyl-4-((4-(4-heptylcyclohexyl)phenyl)ethynyl)benzene

Structural Information

Molecular Formula
C29H38
SMILES
CCCCCCCC1CCC(CC1)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)CC
InChI
InChI=1S/C29H38/c1-3-5-6-7-8-9-25-16-20-28(21-17-25)29-22-18-27(19-23-29)15-14-26-12-10-24(4-2)11-13-26/h10-13,18-19,22-23,25,28H,3-9,16-17,20-21H2,1-2H3
InChIKey
OQLVIACCWCERPI-UHFFFAOYSA-N
Compound name
1-ethyl-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

386.29736 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.30464 201.2
[M+Na]+ 409.28658 206.8
[M-H]- 385.29008 205.7
[M+NH4]+ 404.33118 211.1
[M+K]+ 425.26052 195.3
[M+H-H2O]+ 369.29462 185.6
[M+HCOO]- 431.29556 212.4
[M+CH3COO]- 445.31121 227.6
[M+Na-2H]- 407.27203 197.7
[M]+ 386.29681 193.3
[M]- 386.29791 193.3
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