CID 5469588

Nsc690572

Structural Information

Molecular Formula

C₁₂H₁₁N₅

SMILES

C1=CC=C(C=C1)CNC2=C3C(=CN=N2)NC=N3

InChI

InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-12-11-10(7-16-17-12)14-8-15-11/h1-5,7-8H,6H2,(H,13,17)(H,14,15)

InChIKey

OMCMGFHSYKSIQQ-UHFFFAOYSA-N

Compound name

N-benzyl-1H-imidazo[4,5-d]pyridazin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.10144 Da
Monoisotopic Mass: 1.2
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]+	226.108716	146.9
[M+Na]+	248.090658	156.6
[M-H]-	224.094164	148.5
[M+NH4]+	243.135263	161.3
[M+K]+	264.064598	150.4
[M+H-H2O]+	208.098700	137.0
[M+HCOO]-	270.099641	168.2
[M+CH3COO]-	284.115291	158.6
[M+Na-2H]-	246.076106	156.9
[M]+	225.10089142	146.3
[M]-	225.10198858	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.