CID 21951591

Avenalumic acid

Structural Information

Molecular Formula

C₁₁H₁₀O₃

SMILES

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

InChI

InChI=1S/C11H10O3/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h1-8,12H,(H,13,14)/b3-1+,4-2+

InChIKey

CYYTUYSFBHDJRH-ZPUQHVIOSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 18
Patents: 190.06299 Da
Monoisotopic Mass: 2.1
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]+	191.07027	140.1
[M+Na]+	213.05221	147.4
[M-H]-	189.05571	141.1
[M+NH4]+	208.09681	158.3
[M+K]+	229.02615	143.4
[M+H-H2O]+	173.06025	134.7
[M+HCOO]-	235.06119	161.3
[M+CH3COO]-	249.07684	176.3
[M+Na-2H]-	211.03766	144.3
[M]+	190.06244	138.8
[M]-	190.06354	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe