CID 95450

Diethyl ethyl(1-methylbutyl)malonate

Structural Information

Molecular Formula
C14H26O4
SMILES
CCCC(C)C(CC)(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C14H26O4/c1-6-10-11(5)14(7-2,12(15)17-8-3)13(16)18-9-4/h11H,6-10H2,1-5H3
InChIKey
ZQGOJSLHZOKIBV-UHFFFAOYSA-N
Compound name
diethyl 2-ethyl-2-pentan-2-ylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

258.1831 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.19038 164.0
[M+Na]+ 281.17232 168.4
[M-H]- 257.17582 163.5
[M+NH4]+ 276.21692 181.1
[M+K]+ 297.14626 168.8
[M+H-H2O]+ 241.18036 158.8
[M+HCOO]- 303.18130 182.2
[M+CH3COO]- 317.19695 198.8
[M+Na-2H]- 279.15777 164.3
[M]+ 258.18255 170.3
[M]- 258.18365 170.3
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