CID 219250

(1-hydroxy-cyclohexyl)-acetic acid ethyl ester

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CCOC(=O)CC1(CCCCC1)O

InChI

InChI=1S/C10H18O3/c1-2-13-9(11)8-10(12)6-4-3-5-7-10/h12H,2-8H2,1H3

InChIKey

VEWIMVJKELSRSO-UHFFFAOYSA-N

Compound name

ethyl 2-(1-hydroxycyclohexyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 98
Patents: 186.1256 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]+	187.13288	143.3
[M+Na]+	209.11482	147.7
[M-H]-	185.11832	144.6
[M+NH4]+	204.15942	164.0
[M+K]+	225.08876	147.0
[M+H-H2O]+	169.12286	138.5
[M+HCOO]-	231.12380	161.5
[M+CH3COO]-	245.13945	177.7
[M+Na-2H]-	207.10027	147.4
[M]+	186.12505	140.7
[M]-	186.12615	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe