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

literature stripe

Patent stripe

patents stripe