CID 135417010

Chembl48650

Structural Information

Molecular Formula

C₁₆H₁₂N₂O₃

SMILES

C1=CC=C(C=C1)NC(=O)C2=NC=C3C(=C2)C=CC(=C3O)O

InChI

InChI=1S/C16H12N2O3/c19-14-7-6-10-8-13(17-9-12(10)15(14)20)16(21)18-11-4-2-1-3-5-11/h1-9,19-20H,(H,18,21)

InChIKey

LRBIUVIHDLIKSO-UHFFFAOYSA-N

Compound name

7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 280.08478 Da
Monoisotopic Mass: 2.6
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]+	281.092056	161.4
[M+Na]+	303.073998	169.3
[M-H]-	279.077504	165.6
[M+NH4]+	298.118603	175.2
[M+K]+	319.047938	164.2
[M+H-H2O]+	263.082040	153.1
[M+HCOO]-	325.082981	181.3
[M+CH3COO]-	339.098631	172.4
[M+Na-2H]-	301.059446	168.1
[M]+	280.08423142	160.2
[M]-	280.08532858	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe