CID 22089490

1-methyl-4-((4-(4-propylcyclohexyl)phenyl)ethynyl)benzene

Structural Information

Molecular Formula
C24H28
SMILES
CCCC1CCC(CC1)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)C
InChI
InChI=1S/C24H28/c1-3-4-20-11-15-23(16-12-20)24-17-13-22(14-18-24)10-9-21-7-5-19(2)6-8-21/h5-8,13-14,17-18,20,23H,3-4,11-12,15-16H2,1-2H3
InChIKey
SWBDNGLRVPDNSS-UHFFFAOYSA-N
Compound name
1-methyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

316.2191 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.22638 182.1
[M+Na]+ 339.20832 189.7
[M-H]- 315.21182 187.6
[M+NH4]+ 334.25292 194.6
[M+K]+ 355.18226 179.3
[M+H-H2O]+ 299.21636 167.5
[M+HCOO]- 361.21730 194.9
[M+CH3COO]- 375.23295 190.0
[M+Na-2H]- 337.19377 181.0
[M]+ 316.21855 172.7
[M]- 316.21965 172.7
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