CID 94021

58336-07-5

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CC(COC(=O)C)C1CCC2(C(C1)O2)C

InChI

InChI=1S/C12H20O3/c1-8(7-14-9(2)13)10-4-5-12(3)11(6-10)15-12/h8,10-11H,4-7H2,1-3H3

InChIKey

LWMUTALNLTUMKC-UHFFFAOYSA-N

Compound name

2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.14125 Da
Monoisotopic Mass: 2.0
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]+	213.148526	150.3
[M+Na]+	235.130468	157.9
[M-H]-	211.133974	155.8
[M+NH4]+	230.175073	166.0
[M+K]+	251.104408	158.2
[M+H-H2O]+	195.138510	145.1
[M+HCOO]-	257.139451	166.9
[M+CH3COO]-	271.155101	191.4
[M+Na-2H]-	233.115916	155.0
[M]+	212.14070142	154.6
[M]-	212.14179858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.