CID 229795

Diethyl 2-(1,3-benzodioxol-5-ylmethylene)malonate

Structural Information

Molecular Formula
C15H16O6
SMILES
CCOC(=O)C(=CC1=CC2=C(C=C1)OCO2)C(=O)OCC
InChI
InChI=1S/C15H16O6/c1-3-18-14(16)11(15(17)19-4-2)7-10-5-6-12-13(8-10)21-9-20-12/h5-8H,3-4,9H2,1-2H3
InChIKey
YRPDOPMGYCRHAW-UHFFFAOYSA-N
Compound name
diethyl 2-(1,3-benzodioxol-5-ylmethylidene)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

292.0947 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.10198 166.1
[M+Na]+ 315.08392 172.1
[M-H]- 291.08742 171.4
[M+NH4]+ 310.12852 181.3
[M+K]+ 331.05786 173.1
[M+H-H2O]+ 275.09196 160.3
[M+HCOO]- 337.09290 184.8
[M+CH3COO]- 351.10855 199.2
[M+Na-2H]- 313.06937 168.6
[M]+ 292.09415 172.3
[M]- 292.09525 172.3
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

No patent data available for this compound.