CID 441380

2-hydroxy-6-oxo-(2'-aminophenyl)-hexa-2e,4z-dienoate

Structural Information

Molecular Formula

C₁₂H₁₁NO₄

SMILES

C1=CC=C(C(=C1)C(=CC=CC(=O)C(=O)O)O)N

InChI

InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,14H,13H2,(H,16,17)

InChIKey

OHOFWYOLTJXLET-UHFFFAOYSA-N

Compound name

6-(2-aminophenyl)-6-hydroxy-2-oxohexa-3,5-dienoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 1
Patents: 233.0688 Da
Monoisotopic Mass: 1.7
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]+	234.076076	151.4
[M+Na]+	256.058018	157.0
[M-H]-	232.061524	151.7
[M+NH4]+	251.102623	166.9
[M+K]+	272.031958	153.5
[M+H-H2O]+	216.066060	145.3
[M+HCOO]-	278.067001	171.0
[M+CH3COO]-	292.082651	187.2
[M+Na-2H]-	254.043466	151.8
[M]+	233.06825142	148.1
[M]-	233.06934858	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe