CID 253183

1,3-diethyl 2-(3-oxobutyl)propanedioate

Structural Information

Molecular Formula
C11H18O5
SMILES
CCOC(=O)C(CCC(=O)C)C(=O)OCC
InChI
InChI=1S/C11H18O5/c1-4-15-10(13)9(7-6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3
InChIKey
ALUWYSWCNMTCSN-UHFFFAOYSA-N
Compound name
diethyl 2-(3-oxobutyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

230.11542 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.122696 152.1
[M+Na]+ 253.104638 157.4
[M-H]- 229.108144 151.9
[M+NH4]+ 248.149243 170.0
[M+K]+ 269.078578 158.4
[M+H-H2O]+ 213.112680 146.7
[M+HCOO]- 275.113621 172.3
[M+CH3COO]- 289.129271 191.6
[M+Na-2H]- 251.090086 151.9
[M]+ 230.11487142 157.9
[M]- 230.11596858 157.9
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