CID 98345

2-methylcyclohexyl acetate

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CC1CCCCC1OC(=O)C

InChI

InChI=1S/C9H16O2/c1-7-5-3-4-6-9(7)11-8(2)10/h7,9H,3-6H2,1-2H3

InChIKey

AKIIJALHGMKJEJ-UHFFFAOYSA-N

Compound name

(2-methylcyclohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 571
Patents: 156.11504 Da
Monoisotopic Mass: 2.4
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]+	157.12232	134.3
[M+Na]+	179.10426	139.6
[M-H]-	155.10776	137.3
[M+NH4]+	174.14886	155.3
[M+K]+	195.07820	139.4
[M+H-H2O]+	139.11230	129.0
[M+HCOO]-	201.11324	154.2
[M+CH3COO]-	215.12889	176.9
[M+Na-2H]-	177.08971	137.7
[M]+	156.11449	131.8
[M]-	156.11559	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe