CID 44571367

Chembl481892

Structural Information

Molecular Formula
C12H10O4
SMILES
C#CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C12H10O4/c1-2-7-16-12(15)6-4-9-3-5-10(13)11(14)8-9/h1,3-6,8,13-14H,7H2/b6-4+
InChIKey
FTACWLZLWKJIFH-GQCTYLIASA-N
Compound name
prop-2-ynyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

218.0579 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06518 149.1
[M+Na]+ 241.04712 159.1
[M-H]- 217.05062 149.1
[M+NH4]+ 236.09172 164.4
[M+K]+ 257.02106 154.5
[M+H-H2O]+ 201.05516 137.7
[M+HCOO]- 263.05610 164.5
[M+CH3COO]- 277.07175 189.9
[M+Na-2H]- 239.03257 151.2
[M]+ 218.05735 144.5
[M]- 218.05845 144.5
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.