CID 14473337

97564-42-6

Structural Information

Molecular Formula

C₂₅H₃₈O₂

SMILES

CCCC1CCC(CC1)C2CCC(CC2)C(=O)OC3=CC=C(C=C3)CCC

InChI

InChI=1S/C25H38O2/c1-3-5-19-7-11-21(12-8-19)22-13-15-23(16-14-22)25(26)27-24-17-9-20(6-4-2)10-18-24/h9-10,17-19,21-23H,3-8,11-16H2,1-2H3

InChIKey

JHDGZPSFHYZDNF-UHFFFAOYSA-N

Compound name

(4-propylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 370.28717 Da
Monoisotopic Mass: 8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	371.294446	196.7
[M+Na]+	393.276388	196.2
[M-H]-	369.279894	203.3
[M+NH4]+	388.320993	208.0
[M+K]+	409.250328	191.5
[M+H-H2O]+	353.284430	186.8
[M+HCOO]-	415.285371	209.4
[M+CH3COO]-	429.301021	219.8
[M+Na-2H]-	391.261836	191.8
[M]+	370.28662142	190.7
[M]-	370.28771858	190.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe