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 159.3
[M+Na]+ 267.15669 164.1
[M-H]- 243.16019 159.0
[M+NH4]+ 262.20129 176.9
[M+K]+ 283.13063 164.7
[M+H-H2O]+ 227.16473 154.3
[M+HCOO]- 289.16567 177.8
[M+CH3COO]- 303.18132 195.9
[M+Na-2H]- 265.14214 160.1
[M]+ 244.16692 165.2
[M]- 244.16802 165.2
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