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

6
Annotation Hits: 0
References: 407
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]+	185.153606	144.6
[M+Na]+	207.135548	147.9
[M-H]-	183.139054	146.9
[M+NH4]+	202.180153	164.1
[M+K]+	223.109488	147.6
[M+H-H2O]+	167.143590	138.8
[M+HCOO]-	229.144531	162.8
[M+CH3COO]-	243.160181	182.7
[M+Na-2H]-	205.120996	146.2
[M]+	184.14578142	141.8
[M]-	184.14687858	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe