CID 5466430

Nsc690580

Structural Information

Molecular Formula
C12H9N5O2S
SMILES
C1=CC(=CC=C1CSC2=C3C(=CN=N2)NC=N3)[N+](=O)[O-]
InChI
InChI=1S/C12H9N5O2S/c18-17(19)9-3-1-8(2-4-9)6-20-12-11-10(5-15-16-12)13-7-14-11/h1-5,7H,6H2,(H,13,14)
InChIKey
NQAHVUDMSWMPDE-UHFFFAOYSA-N
Compound name
4-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-d]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.0477 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.05498 157.5
[M+Na]+ 310.03692 167.2
[M-H]- 286.04042 160.0
[M+NH4]+ 305.08152 169.6
[M+K]+ 326.01086 156.9
[M+H-H2O]+ 270.04496 153.1
[M+HCOO]- 332.04590 173.9
[M+CH3COO]- 346.06155 189.5
[M+Na-2H]- 308.02237 165.6
[M]+ 287.04715 158.0
[M]- 287.04825 158.0
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.