CID 5272074

Chembl117333

Structural Information

Molecular Formula

C₁₇H₁₄N₄

SMILES

CC1=CC=C(C=C1)C2=C3C(=NN=C2N)C4=CC=CC=C4N3

InChI

InChI=1S/C17H14N4/c1-10-6-8-11(9-7-10)14-16-15(20-21-17(14)18)12-4-2-3-5-13(12)19-16/h2-9,19H,1H3,(H2,18,21)

InChIKey

TYZPKSSUDSNXKJ-UHFFFAOYSA-N

Compound name

4-(4-methylphenyl)-5H-pyridazino[4,3-b]indol-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 274.12186 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]+	275.129136	163.5
[M+Na]+	297.111078	175.1
[M-H]-	273.114584	167.7
[M+NH4]+	292.155683	178.7
[M+K]+	313.085018	167.0
[M+H-H2O]+	257.119120	154.2
[M+HCOO]-	319.120061	183.5
[M+CH3COO]-	333.135711	175.1
[M+Na-2H]-	295.096526	170.3
[M]+	274.12131142	163.2
[M]-	274.12240858	163.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.