CID 5469591

Nsc690579

Structural Information

Molecular Formula
C6H6N4S
SMILES
CSC1=C2C(=CN=N1)NC=N2
InChI
InChI=1S/C6H6N4S/c1-11-6-5-4(2-9-10-6)7-3-8-5/h2-3H,1H3,(H,7,8)
InChIKey
ROMSPVUYLMFSBM-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

166.03131 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.038586 129.7
[M+Na]+ 189.020528 142.6
[M-H]- 165.024034 128.9
[M+NH4]+ 184.065133 148.4
[M+K]+ 204.994468 138.4
[M+H-H2O]+ 149.028570 122.9
[M+HCOO]- 211.029511 145.8
[M+CH3COO]- 225.045161 143.3
[M+Na-2H]- 187.005976 136.1
[M]+ 166.03076142 132.6
[M]- 166.03185858 132.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.