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

139
Patents

300.23007 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.237346 177.3
[M+Na]+ 323.219288 180.4
[M-H]- 299.222794 176.4
[M+NH4]+ 318.263893 192.7
[M+K]+ 339.193228 180.5
[M+H-H2O]+ 283.227330 171.8
[M+HCOO]- 345.228271 193.6
[M+CH3COO]- 359.243921 208.6
[M+Na-2H]- 321.204736 174.9
[M]+ 300.22952142 184.2
[M]- 300.23061858 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