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]+ 223.060106 144.7
[M+Na]+ 245.042048 152.4
[M-H]- 221.045554 150.6
[M+NH4]+ 240.086653 162.9
[M+K]+ 261.015988 153.9
[M+H-H2O]+ 205.050090 139.5
[M+HCOO]- 267.051031 165.4
[M+CH3COO]- 281.066681 186.2
[M+Na-2H]- 243.027496 150.4
[M]+ 222.05228142 149.5
[M]- 222.05337858 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

literature stripe

Patent stripe

patents stripe