CID 57399086

Chembl1917316

Structural Information

Molecular Formula
C17H13FN4O2S2
SMILES
C1=CC(=CC(=C1)NC(=S)N)C2=NN=C(O2)SCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H13FN4O2S2/c18-12-6-4-10(5-7-12)14(23)9-26-17-22-21-15(24-17)11-2-1-3-13(8-11)20-16(19)25/h1-8H,9H2,(H3,19,20,25)
InChIKey
JRFYEGXLTYKRQH-UHFFFAOYSA-N
Compound name
[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.0464 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.05368 185.2
[M+Na]+ 411.03562 193.6
[M-H]- 387.03912 191.6
[M+NH4]+ 406.08022 194.4
[M+K]+ 427.00956 186.8
[M+H-H2O]+ 371.04366 176.0
[M+HCOO]- 433.04460 196.3
[M+CH3COO]- 447.06025 194.3
[M+Na-2H]- 409.02107 183.9
[M]+ 388.04585 186.4
[M]- 388.04695 186.4
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.