CID 135527589

Chembl3717449

Structural Information

Molecular Formula

C₁₆H₁₂N₂O₃

SMILES

CC1=C(N=C2C=C(C(=CC2=N1)C(=O)O)O)C3=CC=CC=C3

InChI

InChI=1S/C16H12N2O3/c1-9-15(10-5-3-2-4-6-10)18-13-8-14(19)11(16(20)21)7-12(13)17-9/h2-8,19H,1H3,(H,20,21)

InChIKey

FOLLIPRQSKTKTH-UHFFFAOYSA-N

Compound name

7-hydroxy-3-methyl-2-phenylquinoxaline-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 280.08478 Da
Monoisotopic Mass: 3.0
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]+	281.092056	163.4
[M+Na]+	303.073998	173.0
[M-H]-	279.077504	166.5
[M+NH4]+	298.118603	176.3
[M+K]+	319.047938	167.6
[M+H-H2O]+	263.082040	154.6
[M+HCOO]-	325.082981	180.8
[M+CH3COO]-	339.098631	174.4
[M+Na-2H]-	301.059446	168.7
[M]+	280.08423142	163.7
[M]-	280.08532858	163.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe