CID 77346

Cyclohexanol, 1-ethyl-, acetate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCC1(CCCCC1)OC(=O)C

InChI

InChI=1S/C10H18O2/c1-3-10(12-9(2)11)7-5-4-6-8-10/h3-8H2,1-2H3

InChIKey

XNXQRDXUIDHJNY-UHFFFAOYSA-N

Compound name

(1-ethylcyclohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 194
Patents: 170.13068 Da
Monoisotopic Mass: 2.6
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]+	171.13796	139.4
[M+Na]+	193.11990	144.3
[M-H]-	169.12340	142.2
[M+NH4]+	188.16450	161.6
[M+K]+	209.09384	144.0
[M+H-H2O]+	153.12794	134.5
[M+HCOO]-	215.12888	159.0
[M+CH3COO]-	229.14453	178.3
[M+Na-2H]-	191.10535	144.0
[M]+	170.13013	137.1
[M]-	170.13123	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe