CID 45261

Malonic acid, diethyl-, ethyl isobutyl ester

Structural Information

Molecular Formula
C13H24O4
SMILES
CCC(C)OC(=O)C(CC)(CC)C(=O)OCC
InChI
InChI=1S/C13H24O4/c1-6-10(5)17-12(15)13(7-2,8-3)11(14)16-9-4/h10H,6-9H2,1-5H3
InChIKey
KIXXIXABYBOQEB-UHFFFAOYSA-N
Compound name
1-O-butan-2-yl 3-O-ethyl 2,2-diethylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

244.16747 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.17475 158.8
[M+Na]+ 267.15669 165.9
[M+NH4]+ 262.20129 163.6
[M+K]+ 283.13063 163.0
[M-H]- 243.16019 155.3
[M+Na-2H]- 265.14214 159.0
[M]+ 244.16692 158.4
[M]- 244.16802 158.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe