CID 389880

Nsc686508

Structural Information

Molecular Formula
C14H22O5
SMILES
CCOC(=O)C(CCC(=O)C)(CC=C)C(=O)OCC
InChI
InChI=1S/C14H22O5/c1-5-9-14(10-8-11(4)15,12(16)18-6-2)13(17)19-7-3/h5H,1,6-10H2,2-4H3
InChIKey
TYOZBBKPLIZOAL-UHFFFAOYSA-N
Compound name
diethyl 2-(3-oxobutyl)-2-prop-2-enylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

270.14673 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.15401 163.0
[M+Na]+ 293.13595 167.9
[M-H]- 269.13945 162.5
[M+NH4]+ 288.18055 179.3
[M+K]+ 309.10989 167.5
[M+H-H2O]+ 253.14399 157.8
[M+HCOO]- 315.14493 181.8
[M+CH3COO]- 329.16058 199.0
[M+Na-2H]- 291.12140 163.5
[M]+ 270.14618 169.4
[M]- 270.14728 169.4
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