CID 43186907

62849-03-0

Structural Information

Molecular Formula
C13H12O6
SMILES
CCOC(=O)C(=O)CC(=O)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C13H12O6/c1-2-17-13(16)10(15)6-9(14)8-3-4-11-12(5-8)19-7-18-11/h3-5H,2,6-7H2,1H3
InChIKey
ZYJILSFACFQGEV-UHFFFAOYSA-N
Compound name
ethyl 4-(1,3-benzodioxol-5-yl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.0634 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.07068 155.9
[M+Na]+ 287.05262 162.6
[M-H]- 263.05612 161.5
[M+NH4]+ 282.09722 172.1
[M+K]+ 303.02656 164.1
[M+H-H2O]+ 247.06066 150.4
[M+HCOO]- 309.06160 175.2
[M+CH3COO]- 323.07725 194.6
[M+Na-2H]- 285.03807 159.5
[M]+ 264.06285 161.6
[M]- 264.06395 161.6
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.