CID 70804341

4-hydroxy-cyclohexanecarboxylic acid butyl ester

Structural Information

Molecular Formula

C₁₁H₂₀O₃

SMILES

CCCCOC(=O)C1CCC(CC1)O

InChI

InChI=1S/C11H20O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h9-10,12H,2-8H2,1H3

InChIKey

GWEWFXLOKRTOOW-UHFFFAOYSA-N

Compound name

butyl 4-hydroxycyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 33
Patents: 200.14125 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]+	201.148526	147.3
[M+Na]+	223.130468	151.3
[M-H]-	199.133974	148.5
[M+NH4]+	218.175073	165.7
[M+K]+	239.104408	150.1
[M+H-H2O]+	183.138510	141.6
[M+HCOO]-	245.139451	165.2
[M+CH3COO]-	259.155101	182.4
[M+Na-2H]-	221.115916	149.1
[M]+	200.14070142	145.1
[M]-	200.14179858	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe