CID 3001343

3438-72-0

Structural Information

Molecular Formula
C12H10N4O2S
SMILES
C1=CC=C(C=C1)CN2C3=C(C(=O)NNC3=O)NC2=S
InChI
InChI=1S/C12H10N4O2S/c17-10-8-9(11(18)15-14-10)16(12(19)13-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,19)(H,14,17)(H,15,18)
InChIKey
UOKDZZRHBUPEQL-UHFFFAOYSA-N
Compound name
3-benzyl-2-sulfanylidene-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

274.05246 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.05974 159.2
[M+Na]+ 297.04168 172.8
[M-H]- 273.04518 159.7
[M+NH4]+ 292.08628 172.1
[M+K]+ 313.01562 163.7
[M+H-H2O]+ 257.04972 152.1
[M+HCOO]- 319.05066 172.6
[M+CH3COO]- 333.06631 170.4
[M+Na-2H]- 295.02713 162.2
[M]+ 274.05191 160.1
[M]- 274.05301 160.1
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.