CID 78940

Diethyl (1-methylpropyl)malonate

Structural Information

Molecular Formula
C11H20O4
SMILES
CCC(C)C(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C11H20O4/c1-5-8(4)9(10(12)14-6-2)11(13)15-7-3/h8-9H,5-7H2,1-4H3
InChIKey
MIIZSUOEOUHAIZ-UHFFFAOYSA-N
Compound name
diethyl 2-butan-2-ylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

219
Patents

216.13615 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.14343 151.4
[M+Na]+ 239.12537 156.4
[M-H]- 215.12887 151.2
[M+NH4]+ 234.16997 169.9
[M+K]+ 255.09931 157.5
[M+H-H2O]+ 199.13341 146.1
[M+HCOO]- 261.13435 171.1
[M+CH3COO]- 275.15000 190.5
[M+Na-2H]- 237.11082 151.0
[M]+ 216.13560 156.3
[M]- 216.13670 156.3
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