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

1
Patents

264.0634 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.070676 154.3
[M+Na]+ 287.052618 160.2
[M-H]- 263.056124 159.6
[M+NH4]+ 282.097223 168.6
[M+K]+ 303.026558 162.0
[M+H-H2O]+ 247.060660 147.7
[M+HCOO]- 309.061601 171.6
[M+CH3COO]- 323.077251 195.3
[M+Na-2H]- 285.038066 159.5
[M]+ 264.06285142 157.9
[M]- 264.06394858 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

patents stripe