CID 89519

21583-35-7

Structural Information

Molecular Formula

C₁₂H₂₀O₄

SMILES

CCCCOC(=O)C1CCCCC1C(=O)O

InChI

InChI=1S/C12H20O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h9-10H,2-8H2,1H3,(H,13,14)

InChIKey

VRHUZZLSVQTROS-UHFFFAOYSA-N

Compound name

2-butoxycarbonylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 228.13615 Da
Monoisotopic Mass: 2.4
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]+	229.143426	153.2
[M+Na]+	251.125368	156.7
[M-H]-	227.128874	154.1
[M+NH4]+	246.169973	170.2
[M+K]+	267.099308	155.7
[M+H-H2O]+	211.133410	147.3
[M+HCOO]-	273.134351	170.1
[M+CH3COO]-	287.150001	187.5
[M+Na-2H]-	249.110816	153.3
[M]+	228.13560142	151.4
[M]-	228.13669858	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe