CID 57402572

Chembl1917137

Structural Information

Molecular Formula
C13H10N6OS2
SMILES
C1=CN=C(N=C1)SC2=NN=C(O2)C3=CC=C(C=C3)NC(=S)N
InChI
InChI=1S/C13H10N6OS2/c14-11(21)17-9-4-2-8(3-5-9)10-18-19-13(20-10)22-12-15-6-1-7-16-12/h1-7H,(H3,14,17,21)
InChIKey
OHSZVIQQJVXKNF-UHFFFAOYSA-N
Compound name
[4-(5-pyrimidin-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.03574 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04302 168.4
[M+Na]+ 353.02496 178.8
[M-H]- 329.02846 174.2
[M+NH4]+ 348.06956 177.7
[M+K]+ 368.99890 172.1
[M+H-H2O]+ 313.03300 159.9
[M+HCOO]- 375.03394 180.3
[M+CH3COO]- 389.04959 178.7
[M+Na-2H]- 351.01041 170.7
[M]+ 330.03519 169.7
[M]- 330.03629 169.7
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.