CID 6480780

Chembl192140

Structural Information

Molecular Formula

C₁₄H₁₁N₃O₄

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(NN=C3C2=O)C(=O)NCCO

InChI

InChI=1S/C14H11N3O4/c18-6-5-15-14(21)11-9-10(16-17-11)13(20)8-4-2-1-3-7(8)12(9)19/h1-4,18H,5-6H2,(H,15,21)(H,16,17)

InChIKey

PGSGXFIBDSJMEV-UHFFFAOYSA-N

Compound name

N-(2-hydroxyethyl)-4,9-dioxo-2H-benzo[f]indazole-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 285.07495 Da
Monoisotopic Mass: 0.4
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]+	286.082226	161.1
[M+Na]+	308.064168	170.0
[M-H]-	284.067674	161.9
[M+NH4]+	303.108773	176.5
[M+K]+	324.038108	164.9
[M+H-H2O]+	268.072210	154.1
[M+HCOO]-	330.073151	178.6
[M+CH3COO]-	344.088801	198.6
[M+Na-2H]-	306.049616	165.3
[M]+	285.07440142	160.9
[M]-	285.07549858	160.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.