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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.10872 146.9
[M+Na]+ 248.09066 156.6
[M-H]- 224.09416 148.5
[M+NH4]+ 243.13526 161.3
[M+K]+ 264.06460 150.4
[M+H-H2O]+ 208.09870 137.0
[M+HCOO]- 270.09964 168.2
[M+CH3COO]- 284.11529 158.6
[M+Na-2H]- 246.07611 156.9
[M]+ 225.10089 146.3
[M]- 225.10199 146.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.