CID 21416779

P-coumaroyl-diketide

Structural Information

Molecular Formula

C₁₁H₁₀O₄

SMILES

C1=CC(=CC=C1/C=C/C(=O)CC(=O)O)O

InChI

InChI=1S/C11H10O4/c12-9-4-1-8(2-5-9)3-6-10(13)7-11(14)15/h1-6,12H,7H2,(H,14,15)/b6-3+

InChIKey

VKCHGHDJFMXENE-ZZXKWVIFSA-N

Compound name

(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 8
Patents: 206.0579 Da
Monoisotopic Mass: 1.4
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]+	207.065176	142.8
[M+Na]+	229.047118	149.7
[M-H]-	205.050624	143.8
[M+NH4]+	224.091723	160.2
[M+K]+	245.021058	146.8
[M+H-H2O]+	189.055160	137.2
[M+HCOO]-	251.056101	163.2
[M+CH3COO]-	265.071751	180.0
[M+Na-2H]-	227.032566	145.8
[M]+	206.05735142	142.4
[M]-	206.05844858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe