CID 112033

10378-82-2

Structural Information

Molecular Formula

C₁₃H₂₂O₃

SMILES

CCC1(C(O1)CCC(C)(C=C)OC(=O)C)C

InChI

InChI=1S/C13H22O3/c1-6-12(4,15-10(3)14)9-8-11-13(5,7-2)16-11/h6,11H,1,7-9H2,2-5H3

InChIKey

ZQIIAKHOIHRGSM-UHFFFAOYSA-N

Compound name

[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-1-en-3-yl] acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 226.15689 Da
Monoisotopic Mass: 2.5
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]+	227.164166	153.0
[M+Na]+	249.146108	161.7
[M-H]-	225.149614	158.3
[M+NH4]+	244.190713	167.6
[M+K]+	265.120048	161.3
[M+H-H2O]+	209.154150	148.5
[M+HCOO]-	271.155091	172.0
[M+CH3COO]-	285.170741	194.8
[M+Na-2H]-	247.131556	158.4
[M]+	226.15634142	161.3
[M]-	226.15743858	161.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe