CID 3017984

2-hydroxycyclohexyl octanoate

Structural Information

Molecular Formula

C₁₄H₂₆O₃

SMILES

CCCCCCCC(=O)OC1CCCCC1O

InChI

InChI=1S/C14H26O3/c1-2-3-4-5-6-11-14(16)17-13-10-8-7-9-12(13)15/h12-13,15H,2-11H2,1H3

InChIKey

NELXLKVTAUYLLT-UHFFFAOYSA-N

Compound name

(2-hydroxycyclohexyl) octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 242.1882 Da
Monoisotopic Mass: 3.8
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]+	243.195476	161.0
[M+Na]+	265.177418	163.7
[M-H]-	241.180924	161.5
[M+NH4]+	260.222023	177.7
[M+K]+	281.151358	161.7
[M+H-H2O]+	225.185460	154.7
[M+HCOO]-	287.186401	177.9
[M+CH3COO]-	301.202051	191.4
[M+Na-2H]-	263.162866	161.1
[M]+	242.18765142	159.9
[M]-	242.18874858	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe