CID 57392086

Chembl1917138

Structural Information

Molecular Formula
C19H17FN4O3S2
SMILES
C1=CC(=CC=C1C2=NN=C(O2)SCC(=O)C3=CC=C(C=C3)F)NC(=S)NCCO
InChI
InChI=1S/C19H17FN4O3S2/c20-14-5-1-12(2-6-14)16(26)11-29-19-24-23-17(27-19)13-3-7-15(8-4-13)22-18(28)21-9-10-25/h1-8,25H,9-11H2,(H2,21,22,28)
InChIKey
HWTBJNCWIZJNMB-UHFFFAOYSA-N
Compound name
1-[4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.0726 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.07988 195.2
[M+Na]+ 455.06182 201.9
[M-H]- 431.06532 200.4
[M+NH4]+ 450.10642 202.1
[M+K]+ 471.03576 195.0
[M+H-H2O]+ 415.06986 185.8
[M+HCOO]- 477.07080 205.1
[M+CH3COO]- 491.08645 224.6
[M+Na-2H]- 453.04727 194.3
[M]+ 432.07205 197.5
[M]- 432.07315 197.5
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.