CID 2756587

54011-33-5

Structural Information

Molecular Formula
C11H10O5
SMILES
COC(=O)CC(=O)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C11H10O5/c1-14-11(13)5-8(12)7-2-3-9-10(4-7)16-6-15-9/h2-4H,5-6H2,1H3
InChIKey
QYNFBQXZTZKAEB-UHFFFAOYSA-N
Compound name
methyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

8
Patents

222.05283 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06011 144.7
[M+Na]+ 245.04205 152.4
[M-H]- 221.04555 150.6
[M+NH4]+ 240.08665 162.9
[M+K]+ 261.01599 153.9
[M+H-H2O]+ 205.05009 139.5
[M+HCOO]- 267.05103 165.4
[M+CH3COO]- 281.06668 186.2
[M+Na-2H]- 243.02750 150.4
[M]+ 222.05228 149.5
[M]- 222.05338 149.5
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.