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 220.0
[M+Na]+ 599.03347 230.7
[M-H]- 575.03697 228.0
[M+NH4]+ 594.07807 226.1
[M+K]+ 615.00741 215.6
[M+H-H2O]+ 559.04151 213.9
[M+HCOO]- 621.04245 229.5
[M+CH3COO]- 635.05810 245.0
[M+Na-2H]- 597.01892 219.3
[M]+ 576.04370 239.7
[M]- 576.04480 239.7
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.