CID 3256952

2-{[4-(4-bromophenyl)-5-(4-pyridinyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

Structural Information

Molecular Formula
C29H21BrN6OS2
SMILES
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CSC4=NN=C(N4C5=CC=C(C=C5)Br)C6=CC=NC=C6
InChI
InChI=1S/C29H21BrN6OS2/c1-18-2-11-24-25(16-18)39-28(33-24)20-3-7-22(8-4-20)32-26(37)17-38-29-35-34-27(19-12-14-31-15-13-19)36(29)23-9-5-21(30)6-10-23/h2-16H,17H2,1H3,(H,32,37)
InChIKey
JPXYCIQFBIXMEU-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.04016 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.04744 213.2
[M+Na]+ 635.02938 221.6
[M+NH4]+ 630.07398 217.0
[M+K]+ 651.00332 218.3
[M-H]- 611.03288 220.1
[M+Na-2H]- 633.01483 221.8
[M]+ 612.03961 216.3
[M]- 612.04071 216.3
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.