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

1
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

literature stripe

Patent stripe

patents stripe