CID 93847

57934-97-1

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CCC1=CCCC(C1C(=O)OCC)(C)C

InChI

InChI=1S/C13H22O2/c1-5-10-8-7-9-13(3,4)11(10)12(14)15-6-2/h8,11H,5-7,9H2,1-4H3

InChIKey

CQHUPYQUERYPML-UHFFFAOYSA-N

Compound name

ethyl 2-ethyl-6,6-dimethylcyclohex-2-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1889
Patents: 210.16199 Da
Monoisotopic Mass: 3.4
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]+	211.169266	148.4
[M+Na]+	233.151208	155.0
[M-H]-	209.154714	151.9
[M+NH4]+	228.195813	169.8
[M+K]+	249.125148	153.9
[M+H-H2O]+	193.159250	143.6
[M+HCOO]-	255.160191	168.5
[M+CH3COO]-	269.175841	189.3
[M+Na-2H]-	231.136656	151.3
[M]+	210.16144142	149.6
[M]-	210.16253858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe