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]+ 293.101976 166.1
[M+Na]+ 315.083918 172.1
[M-H]- 291.087424 171.4
[M+NH4]+ 310.128523 181.3
[M+K]+ 331.057858 173.1
[M+H-H2O]+ 275.091960 160.3
[M+HCOO]- 337.092901 184.8
[M+CH3COO]- 351.108551 199.2
[M+Na-2H]- 313.069366 168.6
[M]+ 292.09415142 172.3
[M]- 292.09524858 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

literature stripe

Patent stripe

patents stripe