CID 1990439

578718-77-1

Structural Information

Molecular Formula
C18H13ClF3N3OS3
SMILES
C1=CC=C(C(=C1)C(F)(F)F)NC(=O)CSC2=NN=C(S2)SCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H13ClF3N3OS3/c19-12-7-5-11(6-8-12)9-27-16-24-25-17(29-16)28-10-15(26)23-14-4-2-1-3-13(14)18(20,21)22/h1-8H,9-10H2,(H,23,26)
InChIKey
IEMWVFGGWOQNBR-UHFFFAOYSA-N
Compound name
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.98615 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.99343 194.9
[M+Na]+ 497.97537 204.6
[M-H]- 473.97887 197.7
[M+NH4]+ 493.01997 203.8
[M+K]+ 513.94931 193.9
[M+H-H2O]+ 457.98341 185.7
[M+HCOO]- 519.98435 193.5
[M+CH3COO]- 534.00000 202.1
[M+Na-2H]- 495.96082 193.2
[M]+ 474.98560 196.7
[M]- 474.98670 196.7
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.