CID 117271

25677-88-7

Structural Information

Molecular Formula

C₁₃H₂₀O₆

SMILES

CC(C)(CCC(=O)OCC1CO1)C(=O)OCC2CO2

InChI

InChI=1S/C13H20O6/c1-13(2,12(15)19-8-10-6-17-10)4-3-11(14)18-7-9-5-16-9/h9-10H,3-8H2,1-2H3

InChIKey

XFIRMLBRMBPHRH-UHFFFAOYSA-N

Compound name

bis(oxiran-2-ylmethyl) 2,2-dimethylpentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 272.12598 Da
Monoisotopic Mass: 0.5
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]+	273.133256	168.9
[M+Na]+	295.115198	174.7
[M-H]-	271.118704	176.8
[M+NH4]+	290.159803	172.2
[M+K]+	311.089138	175.9
[M+H-H2O]+	255.123240	162.3
[M+HCOO]-	317.124181	184.3
[M+CH3COO]-	331.139831	206.5
[M+Na-2H]-	293.100646	171.8
[M]+	272.12543142	179.7
[M]-	272.12652858	179.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe