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]+ 167.03859 129.7
[M+Na]+ 189.02053 142.6
[M-H]- 165.02403 128.9
[M+NH4]+ 184.06513 148.4
[M+K]+ 204.99447 138.4
[M+H-H2O]+ 149.02857 122.9
[M+HCOO]- 211.02951 145.8
[M+CH3COO]- 225.04516 143.3
[M+Na-2H]- 187.00598 136.1
[M]+ 166.03076 132.6
[M]- 166.03186 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.