CID 1272991

477330-25-9

Structural Information

Molecular Formula
C17H12F2N2OS3
SMILES
C1=CC(=CC=C1CSC2=NN=C(S2)SCC(=O)C3=CC=C(C=C3)F)F
InChI
InChI=1S/C17H12F2N2OS3/c18-13-5-1-11(2-6-13)9-23-16-20-21-17(25-16)24-10-15(22)12-3-7-14(19)8-4-12/h1-8H,9-10H2
InChIKey
WJQALPFTOSYXCM-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.008 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.01528 179.7
[M+Na]+ 416.99722 190.4
[M-H]- 393.00072 183.9
[M+NH4]+ 412.04182 191.2
[M+K]+ 432.97116 180.9
[M+H-H2O]+ 377.00526 170.9
[M+HCOO]- 439.00620 184.5
[M+CH3COO]- 453.02185 188.8
[M+Na-2H]- 414.98267 176.7
[M]+ 394.00745 181.5
[M]- 394.00855 181.5
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.