CID 170835721

3-aminoavenalumate

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

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

InChI

InChI=1S/C11H11NO3/c12-9-7-8(5-6-10(9)13)3-1-2-4-11(14)15/h1-7,13H,12H2,(H,14,15)/b3-1+,4-2+

InChIKey

WVBIXHAMNDUEIA-ZPUQHVIOSA-N

Compound name

(2E,4E)-5-(3-amino-4-hydroxyphenyl)penta-2,4-dienoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 205.0739 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]+	206.081176	144.5
[M+Na]+	228.063118	151.8
[M-H]-	204.066624	145.2
[M+NH4]+	223.107723	161.8
[M+K]+	244.037058	147.5
[M+H-H2O]+	188.071160	138.8
[M+HCOO]-	250.072101	166.0
[M+CH3COO]-	264.087751	182.1
[M+Na-2H]-	226.048566	147.2
[M]+	205.07335142	141.7
[M]-	205.07444858	141.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.