CID 16073598

Chembl212840

Structural Information

Molecular Formula
C19H16BrF3N4O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)OC(F)(F)F)Br)C
InChI
InChI=1S/C19H16BrF3N4O2S/c1-11-3-5-13(6-4-11)27-12(2)25-26-18(27)30-10-17(28)24-16-8-7-14(9-15(16)20)29-19(21,22)23/h3-9H,10H2,1-2H3,(H,24,28)
InChIKey
YWTUXQRALUSLNO-UHFFFAOYSA-N
Compound name
N-[2-bromo-4-(trifluoromethoxy)phenyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.01294 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.02022 199.0
[M+Na]+ 523.00216 211.5
[M-H]- 499.00566 204.9
[M+NH4]+ 518.04676 208.8
[M+K]+ 538.97610 197.1
[M+H-H2O]+ 483.01020 194.1
[M+HCOO]- 545.01114 209.3
[M+CH3COO]- 559.02679 232.8
[M+Na-2H]- 520.98761 198.9
[M]+ 500.01239 219.4
[M]- 500.01349 219.4
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.