CID 53487174

845268-20-4

Structural Information

Molecular Formula
C18H32
SMILES
CCC1CCC(CC1)C2CCC(CC2)CCC=C
InChI
InChI=1S/C18H32/c1-3-5-6-16-9-13-18(14-10-16)17-11-7-15(4-2)8-12-17/h3,15-18H,1,4-14H2,2H3
InChIKey
LLTCKIUWGLQXNS-UHFFFAOYSA-N
Compound name
1-but-3-enyl-4-(4-ethylcyclohexyl)cyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

248.2504 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.25768 165.8
[M+Na]+ 271.23962 166.6
[M-H]- 247.24312 169.9
[M+NH4]+ 266.28422 182.7
[M+K]+ 287.21356 162.5
[M+H-H2O]+ 231.24766 158.4
[M+HCOO]- 293.24860 180.3
[M+CH3COO]- 307.26425 197.8
[M+Na-2H]- 269.22507 164.2
[M]+ 248.24985 157.6
[M]- 248.25095 157.6
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