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 138.5
[M+Na]+ 221.01037 153.3
[M-H]- 197.01387 136.1
[M+NH4]+ 216.05497 154.9
[M+K]+ 236.98431 146.2
[M+H-H2O]+ 181.01841 133.0
[M+HCOO]- 243.01935 152.2
[M+CH3COO]- 257.03500 151.2
[M+Na-2H]- 218.99582 141.7
[M]+ 198.02060 139.6
[M]- 198.02170 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.