CID 62017

1-acetylcyclohexyl acetate

Structural Information

Molecular Formula

C₁₀H₁₆O₃

SMILES

CC(=O)C1(CCCCC1)OC(=O)C

InChI

InChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3

InChIKey

GIFAYASOTQVRTG-UHFFFAOYSA-N

Compound name

(1-acetylcyclohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 54
Patents: 184.10994 Da
Monoisotopic Mass: 1.5
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]+	185.11722	142.4
[M+Na]+	207.09916	151.5
[M+NH4]+	202.14376	151.2
[M+K]+	223.07310	145.1
[M-H]-	183.10266	142.8
[M+Na-2H]-	205.08461	147.4
[M]+	184.10939	143.6
[M]-	184.11049	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe