CID 3034163

5450-59-9

Structural Information

Molecular Formula
C6H6N4O2S
SMILES
CN1C2=C(C(=O)NNC2=O)NC1=S
InChI
InChI=1S/C6H6N4O2S/c1-10-3-2(7-6(10)13)4(11)8-9-5(3)12/h1H3,(H,7,13)(H,8,11)(H,9,12)
InChIKey
DMAKXISAQGBPBI-UHFFFAOYSA-N
Compound name
3-methyl-2-sulfanylidene-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.02115 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.028426 138.5
[M+Na]+ 221.010368 153.3
[M-H]- 197.013874 136.1
[M+NH4]+ 216.054973 154.9
[M+K]+ 236.984308 146.2
[M+H-H2O]+ 181.018410 133.0
[M+HCOO]- 243.019351 152.2
[M+CH3COO]- 257.035001 151.2
[M+Na-2H]- 218.995816 141.7
[M]+ 198.02060142 139.6
[M]- 198.02169858 139.6
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.