CID 9543326

2-hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-2,4-dienoate

Structural Information

Molecular Formula

C₁₃H₁₀O₆

SMILES

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

InChI

InChI=1S/C13H10O6/c14-10(6-3-7-11(15)13(18)19)8-4-1-2-5-9(8)12(16)17/h1-7,14H,(H,16,17)(H,18,19)

InChIKey

AGCCSGUKFYOOTJ-UHFFFAOYSA-N

Compound name

2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 6
Patents: 262.04773 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]+	263.055006	155.0
[M+Na]+	285.036948	160.3
[M-H]-	261.040454	154.3
[M+NH4]+	280.081553	168.8
[M+K]+	301.010888	157.4
[M+H-H2O]+	245.044990	149.1
[M+HCOO]-	307.045931	171.9
[M+CH3COO]-	321.061581	187.9
[M+Na-2H]-	283.022396	154.2
[M]+	262.04718142	153.5
[M]-	262.04827858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe