CID 5272076

Chembl325299

Structural Information

Molecular Formula

C₁₇H₁₄N₄O

SMILES

COC1=CC=C(C=C1)C2=C3C(=NN=C2N)C4=CC=CC=C4N3

InChI

InChI=1S/C17H14N4O/c1-22-11-8-6-10(7-9-11)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

NGCWHCKYVCRFQQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 290.11676 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]+	291.124036	166.4
[M+Na]+	313.105978	177.7
[M-H]-	289.109484	170.6
[M+NH4]+	308.150583	180.8
[M+K]+	329.079918	170.3
[M+H-H2O]+	273.114020	156.9
[M+HCOO]-	335.114961	186.5
[M+CH3COO]-	349.130611	177.8
[M+Na-2H]-	311.091426	173.3
[M]+	290.11621142	167.4
[M]-	290.11730858	167.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.