CID 106748

3,5-dimethylcyclohex-3-ene-1-methyl acetate

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CC1CC(CC(=C1)C)COC(=O)C

InChI

InChI=1S/C11H18O2/c1-8-4-9(2)6-11(5-8)7-13-10(3)12/h4,8,11H,5-7H2,1-3H3

InChIKey

UBKMAHYFGPIVKA-UHFFFAOYSA-N

Compound name

(3,5-dimethylcyclohex-3-en-1-yl)methyl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 84
Patents: 182.13068 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]+	183.13796	140.6
[M+Na]+	205.11990	147.1
[M-H]-	181.12340	144.1
[M+NH4]+	200.16450	161.1
[M+K]+	221.09384	146.2
[M+H-H2O]+	165.12794	135.3
[M+HCOO]-	227.12888	161.4
[M+CH3COO]-	241.14453	183.7
[M+Na-2H]-	203.10535	143.3
[M]+	182.13013	140.7
[M]-	182.13123	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe