CID 44571366

Chembl481891

Structural Information

Molecular Formula
C12H12O4
SMILES
C=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C12H12O4/c1-2-7-16-12(15)6-4-9-3-5-10(13)11(14)8-9/h2-6,8,13-14H,1,7H2/b6-4+
InChIKey
TVIUKZPKDFNHDW-GQCTYLIASA-N
Compound name
prop-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

220.07356 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 146.8
[M+Na]+ 243.06278 154.5
[M-H]- 219.06628 147.9
[M+NH4]+ 238.10738 164.1
[M+K]+ 259.03672 150.9
[M+H-H2O]+ 203.07082 141.2
[M+HCOO]- 265.07176 167.9
[M+CH3COO]- 279.08741 182.7
[M+Na-2H]- 241.04823 149.9
[M]+ 220.07301 147.7
[M]- 220.07411 147.7
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