CID 99023

37715-31-4

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CC(=CCOC(=O)C)CCC1C(O1)(C)C

InChI

InChI=1S/C12H20O3/c1-9(7-8-14-10(2)13)5-6-11-12(3,4)15-11/h7,11H,5-6,8H2,1-4H3

InChIKey

ICJOOVLSDYCSCJ-UHFFFAOYSA-N

Compound name

[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 212.14125 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]+	213.148526	149.7
[M+Na]+	235.130468	158.3
[M-H]-	211.133974	155.1
[M+NH4]+	230.175073	164.8
[M+K]+	251.104408	158.1
[M+H-H2O]+	195.138510	144.8
[M+HCOO]-	257.139451	169.7
[M+CH3COO]-	271.155101	191.8
[M+Na-2H]-	233.115916	153.5
[M]+	212.14070142	157.4
[M]-	212.14179858	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe