CID 53661480

3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C13H14O6
SMILES
CC(=O)OC1=C(C=C(C=C1OC)C=CC(=O)O)OC
InChI
InChI=1S/C13H14O6/c1-8(14)19-13-10(17-2)6-9(4-5-12(15)16)7-11(13)18-3/h4-7H,1-3H3,(H,15,16)
InChIKey
ATOGPJBNWPDOAB-UHFFFAOYSA-N
Compound name
3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

266.07904 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08632 154.8
[M+Na]+ 289.06826 162.9
[M-H]- 265.07176 157.6
[M+NH4]+ 284.11286 171.0
[M+K]+ 305.04220 161.9
[M+H-H2O]+ 249.07630 148.7
[M+HCOO]- 311.07724 176.5
[M+CH3COO]- 325.09289 194.7
[M+Na-2H]- 287.05371 156.3
[M]+ 266.07849 160.7
[M]- 266.07959 160.7
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.