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 212.5
[M+Na]+ 635.02938 226.7
[M-H]- 611.03288 226.9
[M+NH4]+ 630.07398 218.8
[M+K]+ 651.00332 211.8
[M+H-H2O]+ 595.03742 211.9
[M+HCOO]- 657.03836 222.5
[M+CH3COO]- 671.05401 222.7
[M+Na-2H]- 633.01483 213.7
[M]+ 612.03961 236.3
[M]- 612.04071 236.3
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.