CID 91924

Propyl cyclohexaneacetate

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCOC(=O)CC1CCCCC1

InChI

InChI=1S/C11H20O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h10H,2-9H2,1H3

InChIKey

QZQLNUYDNNRPMA-UHFFFAOYSA-N

Compound name

propyl 2-cyclohexylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 164
Patents: 184.14633 Da
Monoisotopic Mass: 3.7
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]+	185.15361	144.5
[M+Na]+	207.13555	148.0
[M-H]-	183.13905	146.7
[M+NH4]+	202.18015	164.0
[M+K]+	223.10949	147.2
[M+H-H2O]+	167.14359	138.5
[M+HCOO]-	229.14453	163.7
[M+CH3COO]-	243.16018	181.8
[M+Na-2H]-	205.12100	147.3
[M]+	184.14578	142.3
[M]-	184.14688	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe