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]+ 259.190376 164.0
[M+Na]+ 281.172318 168.4
[M-H]- 257.175824 163.5
[M+NH4]+ 276.216923 181.1
[M+K]+ 297.146258 168.8
[M+H-H2O]+ 241.180360 158.8
[M+HCOO]- 303.181301 182.2
[M+CH3COO]- 317.196951 198.8
[M+Na-2H]- 279.157766 164.3
[M]+ 258.18255142 170.3
[M]- 258.18364858 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