CID 1548343

Chembl1917115

Structural Information

Molecular Formula
C17H16N4OS2
SMILES
CC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)C3=NN=C(O3)SC
InChI
InChI=1S/C17H16N4OS2/c1-11-3-7-13(8-4-11)18-16(23)19-14-9-5-12(6-10-14)15-20-21-17(22-15)24-2/h3-10H,1-2H3,(H2,18,19,23)
InChIKey
BOCLSZSPKUYHRG-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-3-[4-(5-methylsulfanyl-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

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.08385 179.9
[M+Na]+ 379.06579 189.1
[M-H]- 355.06929 188.3
[M+NH4]+ 374.11039 191.3
[M+K]+ 395.03973 182.5
[M+H-H2O]+ 339.07383 171.7
[M+HCOO]- 401.07477 193.4
[M+CH3COO]- 415.09042 190.3
[M+Na-2H]- 377.05124 180.7
[M]+ 356.07602 182.9
[M]- 356.07712 182.9
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

No patent data available for this compound.