CID 166500

Ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CCOC(=O)C1C(=C(CCC1(C)C)C)C

InChI

InChI=1S/C13H22O2/c1-6-15-12(14)11-10(3)9(2)7-8-13(11,4)5/h11H,6-8H2,1-5H3

InChIKey

GUAPMIRFNRZYFI-UHFFFAOYSA-N

Compound name

ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1349
Patents: 210.16199 Da
Monoisotopic Mass: 2.9
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]+	211.169266	146.8
[M+Na]+	233.151208	154.3
[M-H]-	209.154714	150.7
[M+NH4]+	228.195813	168.5
[M+K]+	249.125148	153.3
[M+H-H2O]+	193.159250	142.4
[M+HCOO]-	255.160191	166.9
[M+CH3COO]-	269.175841	190.5
[M+Na-2H]-	231.136656	149.2
[M]+	210.16144142	148.4
[M]-	210.16253858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe