CID 4736883

Methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C13H12O6
SMILES
COC(=O)C(=O)CC(=O)C1=CC2=C(C=C1)OCCO2
InChI
InChI=1S/C13H12O6/c1-17-13(16)10(15)7-9(14)8-2-3-11-12(6-8)19-5-4-18-11/h2-3,6H,4-5,7H2,1H3
InChIKey
YFHDIUJBCCTRSM-UHFFFAOYSA-N
Compound name
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.0634 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.07068 154.3
[M+Na]+ 287.05262 160.2
[M-H]- 263.05612 159.6
[M+NH4]+ 282.09722 168.6
[M+K]+ 303.02656 162.0
[M+H-H2O]+ 247.06066 147.7
[M+HCOO]- 309.06160 171.6
[M+CH3COO]- 323.07725 195.3
[M+Na-2H]- 285.03807 159.5
[M]+ 264.06285 157.9
[M]- 264.06395 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.