CID 3268539

2-{[4-(2,5-dimethylphenyl)-5-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n-[2-(trifluoromethyl)phenyl]acetamide

Structural Information

Molecular Formula
C25H21F3N4OS
SMILES
CC1=CC(=C(C=C1)C)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3C(F)(F)F)C4=CC=CC=C4
InChI
InChI=1S/C25H21F3N4OS/c1-16-12-13-17(2)21(14-16)32-23(18-8-4-3-5-9-18)30-31-24(32)34-15-22(33)29-20-11-7-6-10-19(20)25(26,27)28/h3-14H,15H2,1-2H3,(H,29,33)
InChIKey
DWZUSKSZOJPDHW-UHFFFAOYSA-N
Compound name
2-[[4-(2,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.13882 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.14610 214.1
[M+Na]+ 505.12804 223.0
[M-H]- 481.13154 219.9
[M+NH4]+ 500.17264 219.7
[M+K]+ 521.10198 213.8
[M+H-H2O]+ 465.13608 200.5
[M+HCOO]- 527.13702 224.9
[M+CH3COO]- 541.15267 221.1
[M+Na-2H]- 503.11349 211.4
[M]+ 482.13827 214.2
[M]- 482.13937 214.2
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.