CID 5218521

Chembl1917151

Structural Information

Molecular Formula
C11H9N7OS2
SMILES
C1=CC(=CC(=C1)NC(=S)NN2C=NN=C2)C3=NNC(=S)O3
InChI
InChI=1S/C11H9N7OS2/c20-10(17-18-5-12-13-6-18)14-8-3-1-2-7(4-8)9-15-16-11(21)19-9/h1-6H,(H,16,21)(H2,14,17,20)
InChIKey
POCGLGFYXQOGRS-UHFFFAOYSA-N
Compound name
1-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.031 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.03828 165.2
[M+Na]+ 342.02022 177.7
[M-H]- 318.02372 170.5
[M+NH4]+ 337.06482 175.6
[M+K]+ 357.99416 171.0
[M+H-H2O]+ 302.02826 157.9
[M+HCOO]- 364.02920 178.3
[M+CH3COO]- 378.04485 176.2
[M+Na-2H]- 340.00567 166.4
[M]+ 319.03045 167.3
[M]- 319.03155 167.3
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.