CID 99800

Diethyl formylsuccinate diethyl acetal

Structural Information

Molecular Formula

C₁₃H₂₄O₆

SMILES

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

InChI

InChI=1S/C13H24O6/c1-5-16-11(14)9-10(12(15)17-6-2)13(18-7-3)19-8-4/h10,13H,5-9H2,1-4H3

InChIKey

XKFYOTHOBBFZSE-UHFFFAOYSA-N

Compound name

diethyl 2-(diethoxymethyl)butanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 276.1573 Da
Monoisotopic Mass: 1.2
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]+	277.164576	165.8
[M+Na]+	299.146518	169.7
[M-H]-	275.150024	165.1
[M+NH4]+	294.191123	181.7
[M+K]+	315.120458	171.4
[M+H-H2O]+	259.154560	159.6
[M+HCOO]-	321.155501	185.2
[M+CH3COO]-	335.171151	200.4
[M+Na-2H]-	297.131966	164.5
[M]+	276.15675142	174.4
[M]-	276.15784858	174.4

Literature stripe

literature stripe

Patent stripe

patents stripe