CID 1546804

Dimethyl dipropargylmalonate

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

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

InChI

InChI=1S/C11H12O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h1-2H,7-8H2,3-4H3

InChIKey

AKISDSWMEPTCRL-UHFFFAOYSA-N

Compound name

dimethyl 2,2-bis(prop-2-ynyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 53
Patents: 208.07356 Da
Monoisotopic Mass: 1.1
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]+	209.08084	156.3
[M+Na]+	231.06278	165.3
[M-H]-	207.06628	157.3
[M+NH4]+	226.10738	168.7
[M+K]+	247.03672	163.7
[M+H-H2O]+	191.07082	143.1
[M+HCOO]-	253.07176	164.3
[M+CH3COO]-	267.08741	211.1
[M+Na-2H]-	229.04823	156.6
[M]+	208.07301	150.8
[M]-	208.07411	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe