CID 5469592

Nsc690581

Structural Information

Molecular Formula
C9H7N7O2S
SMILES
CN1C=NC(=C1SC2=C3C(=CN=N2)NC=N3)[N+](=O)[O-]
InChI
InChI=1S/C9H7N7O2S/c1-15-4-12-7(16(17)18)9(15)19-8-6-5(2-13-14-8)10-3-11-6/h2-4H,1H3,(H,10,11)
InChIKey
SZNHZVMZRNSWNG-UHFFFAOYSA-N
Compound name
4-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-imidazo[4,5-d]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0382 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04548 155.0
[M+Na]+ 300.02742 166.9
[M-H]- 276.03092 156.7
[M+NH4]+ 295.07202 167.2
[M+K]+ 316.00136 157.9
[M+H-H2O]+ 260.03546 151.1
[M+HCOO]- 322.03640 170.8
[M+CH3COO]- 336.05205 188.1
[M+Na-2H]- 298.01287 161.0
[M]+ 277.03765 156.7
[M]- 277.03875 156.7
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.