CID 19702460

(trans,trans)-4-butyl-4'-ethenyl-1,1'-bicyclohexyl

Structural Information

Molecular Formula
C18H32
SMILES
CCCCC1CCC(CC1)C2CCC(CC2)C=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/h4,15-18H,2-3,5-14H2,1H3
InChIKey
HNJLLLQZSIESBM-UHFFFAOYSA-N
Compound name
1-butyl-4-(4-ethenylcyclohexyl)cyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
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

literature stripe

Patent stripe

patents stripe