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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.