CID 16729360

Chembl242959

Structural Information

Molecular Formula
C13H14O6
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)OCC(=O)O)OC
InChI
InChI=1S/C13H14O6/c1-17-10-5-3-9(7-11(10)18-2)4-6-13(16)19-8-12(14)15/h3-7H,8H2,1-2H3,(H,14,15)/b6-4+
InChIKey
WKQQBXPJRNXLSA-GQCTYLIASA-N
Compound name
2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

266.07904 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08632 155.9
[M+Na]+ 289.06826 163.0
[M-H]- 265.07176 158.2
[M+NH4]+ 284.11286 171.7
[M+K]+ 305.04220 161.9
[M+H-H2O]+ 249.07630 149.4
[M+HCOO]- 311.07724 177.5
[M+CH3COO]- 325.09289 193.4
[M+Na-2H]- 287.05371 157.9
[M]+ 266.07849 161.3
[M]- 266.07959 161.3
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

No patent data available for this compound.