CID 287439

Cyclohexyl isovalerate

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CC(C)CC(=O)OC1CCCCC1

InChI

InChI=1S/C11H20O2/c1-9(2)8-11(12)13-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3

InChIKey

SQPOKBBCNZIWFI-UHFFFAOYSA-N

Compound name

cyclohexyl 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 375
Patents: 184.14633 Da
Monoisotopic Mass: 3.2
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	144.2
[M+Na]+	207.13555	153.5
[M+NH4]+	202.18015	152.4
[M+K]+	223.10949	148.0
[M-H]-	183.13905	145.4
[M+Na-2H]-	205.12100	148.0
[M]+	184.14578	145.6
[M]-	184.14688	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe