CID 558177

4-pentylphenyl trans-4-butyl-cyclohexanecarboxylate

Structural Information

Molecular Formula
C22H34O2
SMILES
CCCCCC1=CC=C(C=C1)OC(=O)C2CCC(CC2)CCCC
InChI
InChI=1S/C22H34O2/c1-3-5-7-9-19-12-16-21(17-13-19)24-22(23)20-14-10-18(11-15-20)8-6-4-2/h12-13,16-18,20H,3-11,14-15H2,1-2H3
InChIKey
DKCNOTQUELVMHN-UHFFFAOYSA-N
Compound name
(4-pentylphenyl) 4-butylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

330.2559 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.26318 186.1
[M+Na]+ 353.24512 187.9
[M-H]- 329.24862 190.5
[M+NH4]+ 348.28972 199.7
[M+K]+ 369.21906 183.8
[M+H-H2O]+ 313.25316 177.4
[M+HCOO]- 375.25410 203.0
[M+CH3COO]- 389.26975 212.7
[M+Na-2H]- 351.23057 184.1
[M]+ 330.25535 185.8
[M]- 330.25645 185.8
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