CID 44145239

Einecs 283-326-8

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CCOC(=O)C1C2(O1)CC(CC(=C2)C)(C)C

InChI

InChI=1S/C13H20O3/c1-5-15-11(14)10-13(16-10)7-9(2)6-12(3,4)8-13/h7,10H,5-6,8H2,1-4H3

InChIKey

TVEKTNALOZDNSW-UHFFFAOYSA-N

Compound name

ethyl 5,7,7-trimethyl-1-oxaspiro[2.5]oct-4-ene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.14125 Da
Monoisotopic Mass: 2.2
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]+	225.148526	150.9
[M+Na]+	247.130468	160.6
[M-H]-	223.133974	158.7
[M+NH4]+	242.175073	167.9
[M+K]+	263.104408	161.3
[M+H-H2O]+	207.138510	146.6
[M+HCOO]-	269.139451	169.6
[M+CH3COO]-	283.155101	192.8
[M+Na-2H]-	245.115916	156.9
[M]+	224.14070142	156.7
[M]-	224.14179858	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.