CID 3018590

3-methylcyclohex-2-en-1-yl acetate

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

CC1=CC(CCC1)OC(=O)C

InChI

InChI=1S/C9H14O2/c1-7-4-3-5-9(6-7)11-8(2)10/h6,9H,3-5H2,1-2H3

InChIKey

LGVFVTJGGYGQOS-UHFFFAOYSA-N

Compound name

(3-methylcyclohex-2-en-1-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 154.09938 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]+	155.10666	133.0
[M+Na]+	177.08860	144.3
[M+NH4]+	172.13320	141.6
[M+K]+	193.06254	138.6
[M-H]-	153.09210	134.7
[M+Na-2H]-	175.07405	138.4
[M]+	154.09883	134.9
[M]-	154.09993	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe