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]+ 199.02843 140.8
[M+Na]+ 221.01037 153.7
[M+NH4]+ 216.05497 146.4
[M+K]+ 236.98431 149.1
[M-H]- 197.01387 138.5
[M+Na-2H]- 218.99582 143.6
[M]+ 198.02060 142.1
[M]- 198.02170 142.1
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.