CID 69803

Diethyl acetylenedicarboxylate

Structural Information

Molecular Formula

C₈H₁₀O₄

SMILES

CCOC(=O)C#CC(=O)OCC

InChI

InChI=1S/C8H10O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-4H2,1-2H3

InChIKey

STRNXFOUBFLVIN-UHFFFAOYSA-N

Compound name

diethyl but-2-ynedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 57
References: 2521
Patents: 170.0579 Da
Monoisotopic Mass: 1.5
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]+	171.065176	133.4
[M+Na]+	193.047118	142.6
[M-H]-	169.050624	133.2
[M+NH4]+	188.091723	151.8
[M+K]+	209.021058	142.3
[M+H-H2O]+	153.055160	122.7
[M+HCOO]-	215.056101	150.7
[M+CH3COO]-	229.071751	185.3
[M+Na-2H]-	191.032566	136.8
[M]+	170.05735142	132.1
[M]-	170.05844858	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe