CID 54764496

Chembl1917146

Structural Information

Molecular Formula
C15H13N5OS2
SMILES
C1=CC(=CC=C1C2=NN=C(O2)SCC3=CC=NC=C3)NC(=S)N
InChI
InChI=1S/C15H13N5OS2/c16-14(22)18-12-3-1-11(2-4-12)13-19-20-15(21-13)23-9-10-5-7-17-8-6-10/h1-8H,9H2,(H3,16,18,22)
InChIKey
YTGQRSFSVIBQEN-UHFFFAOYSA-N
Compound name
[4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

343.05615 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.06343 173.3
[M+Na]+ 366.04537 182.7
[M-H]- 342.04887 179.9
[M+NH4]+ 361.08997 183.4
[M+K]+ 382.01931 175.9
[M+H-H2O]+ 326.05341 164.9
[M+HCOO]- 388.05435 185.8
[M+CH3COO]- 402.07000 183.4
[M+Na-2H]- 364.03082 174.8
[M]+ 343.05560 174.8
[M]- 343.05670 174.8
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