CID 439403

7,8-dihydroxykynurenate

Structural Information

Molecular Formula

C₁₀H₇NO₅

SMILES

C1=CC(=C(C2=C1C(=O)C=C(N2)C(=O)O)O)O

InChI

InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)

InChIKey

TYPRWJJYCBNAQC-UHFFFAOYSA-N

Compound name

7,8-dihydroxy-4-oxo-1H-quinoline-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 137
Patents: 221.03242 Da
Monoisotopic Mass: 0.6
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]+	222.039696	142.0
[M+Na]+	244.021638	152.1
[M-H]-	220.025144	141.1
[M+NH4]+	239.066243	157.7
[M+K]+	259.995578	148.0
[M+H-H2O]+	204.029680	136.4
[M+HCOO]-	266.030621	159.0
[M+CH3COO]-	280.046271	179.7
[M+Na-2H]-	242.007086	147.2
[M]+	221.03187142	141.0
[M]-	221.03296858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe