CID 3085869

Cyclohexyl methylbutyrate

Structural Information

Molecular Formula

C₁₁H₁₈O₄

SMILES

C[C@H](CC(=O)OC1CCCCC1)C(=O)O

InChI

InChI=1S/C11H18O4/c1-8(11(13)14)7-10(12)15-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,13,14)/t8-/m1/s1

InChIKey

CHPZZELFRCYLHH-MRVPVSSYSA-N

Compound name

(2R)-4-cyclohexyloxy-2-methyl-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 214.12051 Da
Monoisotopic Mass: 1.9
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]+	215.127786	149.4
[M+Na]+	237.109728	152.1
[M-H]-	213.113234	150.2
[M+NH4]+	232.154333	166.6
[M+K]+	253.083668	151.8
[M+H-H2O]+	197.117770	143.5
[M+HCOO]-	259.118711	165.7
[M+CH3COO]-	273.134361	184.2
[M+Na-2H]-	235.095176	149.4
[M]+	214.11996142	146.2
[M]-	214.12105858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe