CID 3426590

Chembl1917323

Structural Information

Molecular Formula
C12H11N7OS2
SMILES
CSC1=NN=C(O1)C2=CC(=CC=C2)NC(=S)NN3C=NN=C3
InChI
InChI=1S/C12H11N7OS2/c1-22-12-17-16-10(20-12)8-3-2-4-9(5-8)15-11(21)18-19-6-13-14-7-19/h2-7H,1H3,(H2,15,18,21)
InChIKey
NNRAETWDVUKNFF-UHFFFAOYSA-N
Compound name
1-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.04666 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.05394 168.7
[M+Na]+ 356.03588 181.0
[M-H]- 332.03938 175.2
[M+NH4]+ 351.08048 179.3
[M+K]+ 372.00982 175.5
[M+H-H2O]+ 316.04392 161.0
[M+HCOO]- 378.04486 182.8
[M+CH3COO]- 392.06051 180.0
[M+Na-2H]- 354.02133 169.9
[M]+ 333.04611 173.6
[M]- 333.04721 173.6
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.