CID 71755782

Ethyl 3-(hydroxymethyl)cyclohexane-1-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CCOC(=O)C1CCCC(C1)CO

InChI

InChI=1S/C10H18O3/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h8-9,11H,2-7H2,1H3

InChIKey

TXNBYSMSDGTAKC-UHFFFAOYSA-N

Compound name

ethyl 3-(hydroxymethyl)cyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 186.1256 Da
Monoisotopic Mass: 1.4
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]+	187.13288	142.7
[M+Na]+	209.11482	147.1
[M-H]-	185.11832	144.1
[M+NH4]+	204.15942	161.7
[M+K]+	225.08876	146.2
[M+H-H2O]+	169.12286	137.3
[M+HCOO]-	231.12380	161.0
[M+CH3COO]-	245.13945	179.3
[M+Na-2H]-	207.10027	145.0
[M]+	186.12505	140.1
[M]-	186.12615	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe