CID 21834894

50421-28-8

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

CCOC1(CCCCC1)C(=O)O

InChI

InChI=1S/C9H16O3/c1-2-12-9(8(10)11)6-4-3-5-7-9/h2-7H2,1H3,(H,10,11)

InChIKey

HWTPALHYKHETAH-UHFFFAOYSA-N

Compound name

1-ethoxycyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 172.10994 Da
Monoisotopic Mass: 1.6
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]+	173.117216	138.5
[M+Na]+	195.099158	143.3
[M-H]-	171.102664	140.0
[M+NH4]+	190.143763	159.7
[M+K]+	211.073098	142.8
[M+H-H2O]+	155.107200	133.9
[M+HCOO]-	217.108141	157.1
[M+CH3COO]-	231.123791	175.4
[M+Na-2H]-	193.084606	143.2
[M]+	172.10939142	135.6
[M]-	172.11048858	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe