CID 10060648

72716-70-2

Structural Information

Molecular Formula
C13H14O5
SMILES
CCOC(=O)C(CC1=CC2=C(C=C1)OCO2)C=O
InChI
InChI=1S/C13H14O5/c1-2-16-13(15)10(7-14)5-9-3-4-11-12(6-9)18-8-17-11/h3-4,6-7,10H,2,5,8H2,1H3
InChIKey
MPWATBGBEKGSJA-UHFFFAOYSA-N
Compound name
ethyl 2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

250.08412 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.091396 154.5
[M+Na]+ 273.073338 161.3
[M-H]- 249.076844 160.0
[M+NH4]+ 268.117943 171.6
[M+K]+ 289.047278 162.3
[M+H-H2O]+ 233.081380 148.9
[M+HCOO]- 295.082321 174.5
[M+CH3COO]- 309.097971 192.2
[M+Na-2H]- 271.058786 159.1
[M]+ 250.08357142 160.0
[M]- 250.08466858 160.0
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