CID 16073585

Chembl214058

Structural Information

Molecular Formula
C19H16ClF3N4OS
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)C(F)(F)F)C)Cl
InChI
InChI=1S/C19H16ClF3N4OS/c1-11-3-8-16(15(20)9-11)24-17(28)10-29-18-26-25-12(2)27(18)14-6-4-13(5-7-14)19(21,22)23/h3-9H,10H2,1-2H3,(H,24,28)
InChIKey
PEUGOVWCSJKREO-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-methylphenyl)-2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.06854 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.07582 198.1
[M+Na]+ 463.05776 208.9
[M-H]- 439.06126 201.3
[M+NH4]+ 458.10236 207.0
[M+K]+ 479.03170 200.2
[M+H-H2O]+ 423.06580 186.4
[M+HCOO]- 485.06674 205.1
[M+CH3COO]- 499.08239 227.5
[M+Na-2H]- 461.04321 195.4
[M]+ 440.06799 200.9
[M]- 440.06909 200.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.