CID 1588995

477333-35-0

Structural Information

Molecular Formula
C18H12ClF4N3OS3
SMILES
C1=CC(=CC=C1CSC2=NN=C(S2)SCC(=O)NC3=C(C=CC(=C3)C(F)(F)F)Cl)F
InChI
InChI=1S/C18H12ClF4N3OS3/c19-13-6-3-11(18(21,22)23)7-14(13)24-15(27)9-29-17-26-25-16(30-17)28-8-10-1-4-12(20)5-2-10/h1-7H,8-9H2,(H,24,27)
InChIKey
JJWMKQZDAMOZOO-UHFFFAOYSA-N
Compound name
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.9767 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.98398 195.2
[M+Na]+ 515.96592 202.5
[M+NH4]+ 511.01052 199.1
[M+K]+ 531.93986 193.9
[M-H]- 491.96942 194.0
[M+Na-2H]- 513.95137 198.6
[M]+ 492.97615 196.9
[M]- 492.97725 196.9
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.