CID 61406

Allyl cyclohexanehexanoate

Structural Information

Molecular Formula

C₁₅H₂₆O₂

SMILES

C=CCOC(=O)CCCCCC1CCCCC1

InChI

InChI=1S/C15H26O2/c1-2-13-17-15(16)12-8-4-7-11-14-9-5-3-6-10-14/h2,14H,1,3-13H2

InChIKey

MMVNCZIEXUKMHF-UHFFFAOYSA-N

Compound name

prop-2-enyl 6-cyclohexylhexanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 119
Patents: 238.19328 Da
Monoisotopic Mass: 5.4
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]+	239.200556	161.3
[M+Na]+	261.182498	163.4
[M-H]-	237.186004	162.7
[M+NH4]+	256.227103	178.5
[M+K]+	277.156438	160.9
[M+H-H2O]+	221.190540	154.6
[M+HCOO]-	283.191481	179.3
[M+CH3COO]-	297.207131	193.0
[M+Na-2H]-	259.167946	162.0
[M]+	238.19273142	159.8
[M]-	238.19382858	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe