CID 12980

Dimethyl acetylenedicarboxylate

Structural Information

Molecular Formula

C₆H₆O₄

SMILES

COC(=O)C#CC(=O)OC

InChI

InChI=1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3

InChIKey

VHILMKFSCRWWIJ-UHFFFAOYSA-N

Compound name

dimethyl but-2-ynedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 165
References: 6231
Patents: 142.02661 Da
Monoisotopic Mass: 0.8
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]+	143.03389	125.3
[M+Na]+	165.01583	135.2
[M-H]-	141.01933	125.4
[M+NH4]+	160.06043	144.7
[M+K]+	180.98977	135.3
[M+H-H2O]+	125.02387	114.9
[M+HCOO]-	187.02481	143.1
[M+CH3COO]-	201.04046	179.9
[M+Na-2H]-	163.00128	129.6
[M]+	142.02606	123.2
[M]-	142.02716	123.2

Literature stripe

literature stripe

Patent stripe

patents stripe