CID 1385265

477329-82-1

Structural Information

Molecular Formula
C21H15Br2N5OS
SMILES
C1=CC(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCC(=O)NC4=CC=C(C=C4)Br
InChI
InChI=1S/C21H15Br2N5OS/c22-15-3-7-17(8-4-15)25-19(29)13-30-21-27-26-20(14-2-1-11-24-12-14)28(21)18-9-5-16(23)6-10-18/h1-12H,13H2,(H,25,29)
InChIKey
ZDAGCHAJEFBZLN-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.9364 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.94368 184.5
[M+Na]+ 565.92562 181.3
[M+NH4]+ 560.97022 185.4
[M+K]+ 581.89956 186.2
[M-H]- 541.92912 187.6
[M+Na-2H]- 563.91107 188.3
[M]+ 542.93585 184.2
[M]- 542.93695 184.2
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.