CID 276518

Diethyl (2-methylpentyl)-malonate

Structural Information

Molecular Formula
C13H24O4
SMILES
CCCC(C)CC(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C13H24O4/c1-5-8-10(4)9-11(12(14)16-6-2)13(15)17-7-3/h10-11H,5-9H2,1-4H3
InChIKey
GSEKUTHOMWBXQU-UHFFFAOYSA-N
Compound name
diethyl 2-(2-methylpentyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

244.16747 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.17475 160.9
[M+Na]+ 267.15669 165.0
[M-H]- 243.16019 160.3
[M+NH4]+ 262.20129 178.3
[M+K]+ 283.13063 165.6
[M+H-H2O]+ 227.16473 155.2
[M+HCOO]- 289.16567 179.9
[M+CH3COO]- 303.18132 196.4
[M+Na-2H]- 265.14214 159.4
[M]+ 244.16692 166.6
[M]- 244.16802 166.6
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