CID 630235

1-(4-butylcyclohexyl)-4-(p-tolylethynyl)benzene

Structural Information

Molecular Formula
C25H30
SMILES
CCCCC1CCC(CC1)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)C
InChI
InChI=1S/C25H30/c1-3-4-5-21-12-16-24(17-13-21)25-18-14-23(15-19-25)11-10-22-8-6-20(2)7-9-22/h6-9,14-15,18-19,21,24H,3-5,12-13,16-17H2,1-2H3
InChIKey
UEWUXXCQZUSEKF-UHFFFAOYSA-N
Compound name
1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

330.23474 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.24202 185.9
[M+Na]+ 353.22396 193.2
[M-H]- 329.22746 191.2
[M+NH4]+ 348.26856 198.0
[M+K]+ 369.19790 182.5
[M+H-H2O]+ 313.23200 171.1
[M+HCOO]- 375.23294 198.4
[M+CH3COO]- 389.24859 193.4
[M+Na-2H]- 351.20941 184.4
[M]+ 330.23419 176.9
[M]- 330.23529 176.9
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