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

119
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 177.3
[M+Na]+ 323.21929 180.4
[M-H]- 299.22279 176.4
[M+NH4]+ 318.26389 192.7
[M+K]+ 339.19323 180.5
[M+H-H2O]+ 283.22733 171.8
[M+HCOO]- 345.22827 193.6
[M+CH3COO]- 359.24392 208.6
[M+Na-2H]- 321.20474 174.9
[M]+ 300.22952 184.2
[M]- 300.23062 184.2
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