CID 3838995

618441-28-4

Structural Information

Molecular Formula
C25H20BrF3N4O2S
SMILES
CC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3Br)SCC(=O)NC4=CC=CC=C4C(F)(F)F
InChI
InChI=1S/C25H20BrF3N4O2S/c1-16-10-12-17(13-11-16)35-14-22-31-32-24(33(22)21-9-5-3-7-19(21)26)36-15-23(34)30-20-8-4-2-6-18(20)25(27,28)29/h2-13H,14-15H2,1H3,(H,30,34)
InChIKey
RNQKFQNCJWFOHX-UHFFFAOYSA-N
Compound name
2-[[4-(2-bromophenyl)-5-[(4-methylphenoxy)methyl]-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

576.04425 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.05153 219.8
[M+Na]+ 599.03347 222.0
[M+NH4]+ 594.07807 220.2
[M+K]+ 615.00741 220.4
[M-H]- 575.03697 219.7
[M+Na-2H]- 597.01892 223.0
[M]+ 576.04370 219.3
[M]- 576.04480 219.3
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.