CID 83049

Butane-1,4-diyl diacetoacetate

Structural Information

Molecular Formula

C₁₂H₁₈O₆

SMILES

CC(=O)CC(=O)OCCCCOC(=O)CC(=O)C

InChI

InChI=1S/C12H18O6/c1-9(13)7-11(15)17-5-3-4-6-18-12(16)8-10(2)14/h3-8H2,1-2H3

InChIKey

IHSFHIUGYHMYNR-UHFFFAOYSA-N

Compound name

4-(3-oxobutanoyloxy)butyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 382
Patents: 258.11035 Da
Monoisotopic Mass: 0.4
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]+	259.11763	157.4
[M+Na]+	281.09957	162.4
[M-H]-	257.10307	157.0
[M+NH4]+	276.14417	173.9
[M+K]+	297.07351	163.1
[M+H-H2O]+	241.10761	151.6
[M+HCOO]-	303.10855	177.6
[M+CH3COO]-	317.12420	195.8
[M+Na-2H]-	279.08502	156.8
[M]+	258.10980	164.3
[M]-	258.11090	164.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe