CID 1989220

442537-18-0

Structural Information

Molecular Formula
C18H14F2N4O2S3
SMILES
C1=CC=C(C(=C1)NC(=O)CSC2=NSC(=N2)SCC(=O)NC3=CC=CC=C3F)F
InChI
InChI=1S/C18H14F2N4O2S3/c19-11-5-1-3-7-13(11)21-15(25)9-27-17-23-18(29-24-17)28-10-16(26)22-14-8-4-2-6-12(14)20/h1-8H,9-10H2,(H,21,25)(H,22,26)
InChIKey
VDFDDSMIBRXGLF-UHFFFAOYSA-N
Compound name
2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.0247 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.03198 192.3
[M+Na]+ 475.01392 200.0
[M-H]- 451.01742 195.7
[M+NH4]+ 470.05852 200.4
[M+K]+ 490.98786 190.2
[M+H-H2O]+ 435.02196 182.7
[M+HCOO]- 497.02290 197.6
[M+CH3COO]- 511.03855 199.4
[M+Na-2H]- 472.99937 191.3
[M]+ 452.02415 193.0
[M]- 452.02525 193.0
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.