CID 1389413

477329-21-8

Structural Information

Molecular Formula
C22H15BrF3N5OS
SMILES
C1=CC(=CC(=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4)C(F)(F)F
InChI
InChI=1S/C22H15BrF3N5OS/c23-16-4-6-18(7-5-16)31-20(14-8-10-27-11-9-14)29-30-21(31)33-13-19(32)28-17-3-1-2-15(12-17)22(24,25)26/h1-12H,13H2,(H,28,32)
InChIKey
NVNJMJSDMUMCFG-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.0133 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.02058 205.9
[M+Na]+ 556.00252 208.6
[M+NH4]+ 551.04712 206.6
[M+K]+ 571.97646 207.5
[M-H]- 532.00602 205.7
[M+Na-2H]- 553.98797 210.2
[M]+ 533.01275 205.4
[M]- 533.01385 205.4
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.