CID 15491616

67590-16-3

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CCCCCOC1CCC(CC1)C(=O)O

InChI

InChI=1S/C12H22O3/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)

InChIKey

GOANVKCSYKXGPD-UHFFFAOYSA-N

Compound name

4-pentoxycyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 214.15689 Da
Monoisotopic Mass: 2.7
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]+	215.16417	151.7
[M+Na]+	237.14611	155.1
[M-H]-	213.14961	152.5
[M+NH4]+	232.19071	169.4
[M+K]+	253.12005	153.7
[M+H-H2O]+	197.15415	145.7
[M+HCOO]-	259.15509	169.2
[M+CH3COO]-	273.17074	186.1
[M+Na-2H]-	235.13156	152.9
[M]+	214.15634	149.9
[M]-	214.15744	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe