CID 121767

Cyclohexanol, methyl-, acetate

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CC(=O)OC1(CCCCC1)C

InChI

InChI=1S/C9H16O2/c1-8(10)11-9(2)6-4-3-5-7-9/h3-7H2,1-2H3

InChIKey

VVDZWMOQABVVHC-UHFFFAOYSA-N

Compound name

(1-methylcyclohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2274
Patents: 156.11504 Da
Monoisotopic Mass: 2.1
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]+	157.122316	134.8
[M+Na]+	179.104258	140.1
[M-H]-	155.107764	137.8
[M+NH4]+	174.148863	157.5
[M+K]+	195.078198	140.1
[M+H-H2O]+	139.112300	130.2
[M+HCOO]-	201.113241	154.7
[M+CH3COO]-	215.128891	175.3
[M+Na-2H]-	177.089706	139.9
[M]+	156.11449142	132.2
[M]-	156.11558858	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe