CID 44571368

Chembl452394

Structural Information

Molecular Formula
C13H16O4
SMILES
CCC(C)OC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C13H16O4/c1-3-9(2)17-13(16)7-5-10-4-6-11(14)12(15)8-10/h4-9,14-15H,3H2,1-2H3/b7-5+
InChIKey
FYIXPNKHXLKURD-FNORWQNLSA-N
Compound name
butan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

236.10486 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 152.9
[M+Na]+ 259.094078 159.6
[M-H]- 235.097584 153.9
[M+NH4]+ 254.138683 169.6
[M+K]+ 275.068018 157.0
[M+H-H2O]+ 219.102120 147.2
[M+HCOO]- 281.103061 172.5
[M+CH3COO]- 295.118711 187.5
[M+Na-2H]- 257.079526 154.2
[M]+ 236.10431142 154.3
[M]- 236.10540858 154.3
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.