CID 80168

Diethyl dipropylmalonate

Structural Information

Molecular Formula
C13H24O4
SMILES
CCCC(CCC)(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C13H24O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-10H2,1-4H3
InChIKey
NNDOHYGFLASMFR-UHFFFAOYSA-N
Compound name
diethyl 2,2-dipropylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

158
Patents

244.16747 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.17475 159.1
[M+Na]+ 267.15669 166.5
[M+NH4]+ 262.20129 164.1
[M+K]+ 283.13063 162.8
[M-H]- 243.16019 155.8
[M+Na-2H]- 265.14214 159.6
[M]+ 244.16692 158.9
[M]- 244.16802 158.9
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