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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	237.11214	152.9
[M+Na]+	259.09408	159.6
[M-H]-	235.09758	153.9
[M+NH4]+	254.13868	169.6
[M+K]+	275.06802	157.0
[M+H-H2O]+	219.10212	147.2
[M+HCOO]-	281.10306	172.5
[M+CH3COO]-	295.11871	187.5
[M+Na-2H]-	257.07953	154.2
[M]+	236.10431	154.3
[M]-	236.10541	154.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.