CID 78939

Diethyl sec-butylethylmalonate

Structural Information

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

literature stripe

Patent stripe

patents stripe