CID 53487173

203864-69-1

Structural Information

Molecular Formula
C21H38
SMILES
CCCCCC1CCC(CC1)C2CCC(CC2)CCC=C
InChI
InChI=1S/C21H38/c1-3-5-7-9-19-12-16-21(17-13-19)20-14-10-18(11-15-20)8-6-4-2/h4,18-21H,2-3,5-17H2,1H3
InChIKey
DTEWNONTMBAKOI-UHFFFAOYSA-N
Compound name
1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

290.29736 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.30464 179.2
[M+Na]+ 313.28658 178.6
[M-H]- 289.29008 182.6
[M+NH4]+ 308.33118 194.3
[M+K]+ 329.26052 173.7
[M+H-H2O]+ 273.29462 171.0
[M+HCOO]- 335.29556 192.5
[M+CH3COO]- 349.31121 206.8
[M+Na-2H]- 311.27203 175.8
[M]+ 290.29681 172.0
[M]- 290.29791 172.0
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