CID 3830212

618441-26-2

Structural Information

Molecular Formula
C24H19F4N5OS
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)F)CNC4=CC=CC=C4C(F)(F)F
InChI
InChI=1S/C24H19F4N5OS/c25-16-10-12-17(13-11-16)30-22(34)15-35-23-32-31-21(33(23)18-6-2-1-3-7-18)14-29-20-9-5-4-8-19(20)24(26,27)28/h1-13,29H,14-15H2,(H,30,34)
InChIKey
CGKYAOVJZHPKGB-UHFFFAOYSA-N
Compound name
N-(4-fluorophenyl)-2-[[4-phenyl-5-[[2-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.12463 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.13191 212.4
[M+Na]+ 524.11385 220.0
[M-H]- 500.11735 216.5
[M+NH4]+ 519.15845 216.5
[M+K]+ 540.08779 210.4
[M+H-H2O]+ 484.12189 197.6
[M+HCOO]- 546.12283 223.6
[M+CH3COO]- 560.13848 218.5
[M+Na-2H]- 522.09930 211.7
[M]+ 501.12408 210.3
[M]- 501.12518 210.3
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.