CID 57393872

Chembl1917313

Structural Information

Molecular Formula
C17H16N4OS2
SMILES
C1=CC=C(C=C1)CCSC2=NN=C(O2)C3=CC(=CC=C3)NC(=S)N
InChI
InChI=1S/C17H16N4OS2/c18-16(23)19-14-8-4-7-13(11-14)15-20-21-17(22-15)24-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H3,18,19,23)
InChIKey
HJAATXPYHYYTCM-UHFFFAOYSA-N
Compound name
[3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.07657 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.08385 178.5
[M+Na]+ 379.06579 186.8
[M-H]- 355.06929 185.9
[M+NH4]+ 374.11039 189.3
[M+K]+ 395.03973 179.9
[M+H-H2O]+ 339.07383 170.1
[M+HCOO]- 401.07477 191.5
[M+CH3COO]- 415.09042 188.3
[M+Na-2H]- 377.05124 179.1
[M]+ 356.07602 180.2
[M]- 356.07712 180.2
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.