CID 57392090

Chembl1917160

Structural Information

Molecular Formula
C17H10FN3O2S2
SMILES
C1=CC(=CC(=C1)N=C=S)C2=NN=C(O2)SCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H10FN3O2S2/c18-13-6-4-11(5-7-13)15(22)9-25-17-21-20-16(23-17)12-2-1-3-14(8-12)19-10-24/h1-8H,9H2
InChIKey
VTQRCKMBKLAANR-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-2-[[5-(3-isothiocyanatophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.01984 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.02712 182.5
[M+Na]+ 394.00906 193.2
[M-H]- 370.01256 191.0
[M+NH4]+ 389.05366 193.9
[M+K]+ 409.98300 186.7
[M+H-H2O]+ 354.01710 173.2
[M+HCOO]- 416.01804 196.0
[M+CH3COO]- 430.03369 193.3
[M+Na-2H]- 391.99451 181.9
[M]+ 371.01929 186.9
[M]- 371.02039 186.9
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.