CID 108463

Bis(2,3-epoxypropyl) malonate

Structural Information

Molecular Formula

C₉H₁₂O₆

SMILES

C1C(O1)COC(=O)CC(=O)OCC2CO2

InChI

InChI=1S/C9H12O6/c10-8(14-4-6-2-12-6)1-9(11)15-5-7-3-13-7/h6-7H,1-5H2

InChIKey

LODXXJFSCJTDPW-UHFFFAOYSA-N

Compound name

bis(oxiran-2-ylmethyl) propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 216.06339 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]+	217.070666	156.1
[M+Na]+	239.052608	163.2
[M-H]-	215.056114	164.5
[M+NH4]+	234.097213	161.2
[M+K]+	255.026548	164.7
[M+H-H2O]+	199.060650	149.3
[M+HCOO]-	261.061591	173.8
[M+CH3COO]-	275.077241	196.4
[M+Na-2H]-	237.038056	159.7
[M]+	216.06284142	166.0
[M]-	216.06393858	166.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe