CID 54704424

P-coumaroyltriacetic acid lactone

Structural Information

Molecular Formula

C₁₅H₁₂O₅

SMILES

C1=CC(=CC=C1/C=C/C(=O)CC2=CC(=CC(=O)O2)O)O

InChI

InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2/b6-3+

InChIKey

ZUILKEWVWUKSAO-ZZXKWVIFSA-N

Compound name

4-hydroxy-6-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]pyran-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 287
Patents: 272.06848 Da
Monoisotopic Mass: 1.5
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]+	273.075756	158.1
[M+Na]+	295.057698	166.5
[M-H]-	271.061204	163.5
[M+NH4]+	290.102303	171.6
[M+K]+	311.031638	163.4
[M+H-H2O]+	255.065740	150.9
[M+HCOO]-	317.066681	178.8
[M+CH3COO]-	331.082331	192.2
[M+Na-2H]-	293.043146	162.3
[M]+	272.06793142	160.0
[M]-	272.06902858	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe