CID 92382

71206-09-2

Structural Information

Molecular Formula

C₁₃H₂₄O₃

SMILES

CC(C)(C)CCCCCC(=O)OCC1CO1

InChI

InChI=1S/C13H24O3/c1-13(2,3)8-6-4-5-7-12(14)16-10-11-9-15-11/h11H,4-10H2,1-3H3

InChIKey

FIWHJQPAGLNURC-UHFFFAOYSA-N

Compound name

oxiran-2-ylmethyl 7,7-dimethyloctanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 4889
Patents: 228.17255 Da
Monoisotopic Mass: 3.5
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]+	229.179826	156.4
[M+Na]+	251.161768	163.4
[M-H]-	227.165274	161.1
[M+NH4]+	246.206373	168.9
[M+K]+	267.135708	162.7
[M+H-H2O]+	211.169810	150.1
[M+HCOO]-	273.170751	175.8
[M+CH3COO]-	287.186401	194.3
[M+Na-2H]-	249.147216	161.0
[M]+	228.17200142	164.4
[M]-	228.17309858	164.4

Literature stripe

literature stripe

Patent stripe

patents stripe