CID 3051

Diethyl pyrocarbonate

Structural Information

Molecular Formula

C₆H₁₀O₅

SMILES

CCOC(=O)OC(=O)OCC

InChI

InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3

InChIKey

FFYPMLJYZAEMQB-UHFFFAOYSA-N

Compound name

ethoxycarbonyl ethyl carbonate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1508
References: 31860
Patents: 162.05283 Da
Monoisotopic Mass: 1.4
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]+	163.060106	130.8
[M+Na]+	185.042048	138.4
[M-H]-	161.045554	131.4
[M+NH4]+	180.086653	151.8
[M+K]+	201.015988	140.4
[M+H-H2O]+	145.050090	126.1
[M+HCOO]-	207.051031	154.4
[M+CH3COO]-	221.066681	174.4
[M+Na-2H]-	183.027496	135.6
[M]+	162.05228142	136.5
[M]-	162.05337858	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe