CID 57390320

Chembl1917139

Structural Information

Molecular Formula
C16H14N4OS2
SMILES
C1=CC=C(C=C1)CSC2=NN=C(O2)C3=CC=C(C=C3)NC(=S)N
InChI
InChI=1S/C16H14N4OS2/c17-15(22)18-13-8-6-12(7-9-13)14-19-20-16(21-14)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,17,18,22)
InChIKey
HHRALRRIPHUDEN-UHFFFAOYSA-N
Compound name
[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.0609 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.06818 174.5
[M+Na]+ 365.05012 183.3
[M-H]- 341.05362 182.2
[M+NH4]+ 360.09472 185.8
[M+K]+ 381.02406 176.6
[M+H-H2O]+ 325.05816 166.3
[M+HCOO]- 387.05910 187.8
[M+CH3COO]- 401.07475 184.8
[M+Na-2H]- 363.03557 175.5
[M]+ 342.06035 175.9
[M]- 342.06145 175.9
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.