CID 4205658

Diethyl diisopentylmalonate

Structural Information

Molecular Formula
C17H32O4
SMILES
CCOC(=O)C(CCC(C)C)(CCC(C)C)C(=O)OCC
InChI
InChI=1S/C17H32O4/c1-7-20-15(18)17(11-9-13(3)4,12-10-14(5)6)16(19)21-8-2/h13-14H,7-12H2,1-6H3
InChIKey
AKQHKNDYYIVNTI-UHFFFAOYSA-N
Compound name
diethyl 2,2-bis(3-methylbutyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

300.23007 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.23735 175.6
[M+Na]+ 323.21929 181.5
[M+NH4]+ 318.26389 179.6
[M+K]+ 339.19323 178.5
[M-H]- 299.22279 171.7
[M+Na-2H]- 321.20474 174.4
[M]+ 300.22952 174.9
[M]- 300.23062 174.9
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