CID 545317

Di-tert-butyl acetylenedicarboxylate

Structural Information

Molecular Formula

C₁₂H₁₈O₄

SMILES

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

InChI

InChI=1S/C12H18O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h1-6H3

InChIKey

FBCRUXRGQFLOMC-UHFFFAOYSA-N

Compound name

ditert-butyl but-2-ynedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 121
Patents: 226.12051 Da
Monoisotopic Mass: 2.8
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]+	227.12779	148.9
[M+Na]+	249.10973	156.6
[M+NH4]+	244.15433	150.6
[M+K]+	265.08367	151.4
[M-H]-	225.11323	137.6
[M+Na-2H]-	247.09518	147.5
[M]+	226.11996	145.7
[M]-	226.12106	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe