CID 28835

Diethyl 2-propynylmalonate

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

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

InChI

InChI=1S/C10H14O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h1,8H,5-7H2,2-3H3

InChIKey

FKXOELIKVUIBLP-UHFFFAOYSA-N

Compound name

diethyl 2-prop-2-ynylpropanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 78
Patents: 198.0892 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]+	199.096476	141.8
[M+Na]+	221.078418	149.9
[M-H]-	197.081924	141.2
[M+NH4]+	216.123023	158.9
[M+K]+	237.052358	149.4
[M+H-H2O]+	181.086460	130.7
[M+HCOO]-	243.087401	157.5
[M+CH3COO]-	257.103051	192.7
[M+Na-2H]-	219.063866	143.0
[M]+	198.08865142	140.6
[M]-	198.08974858	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe