CID 16073619

Chembl214196

Structural Information

Molecular Formula
C20H16BrN5OS
SMILES
CC1=NN=C(N1C2=CC=CC3=C2N=CC=C3)SCC(=O)NC4=CC=CC=C4Br
InChI
InChI=1S/C20H16BrN5OS/c1-13-24-25-20(28-12-18(27)23-16-9-3-2-8-15(16)21)26(13)17-10-4-6-14-7-5-11-22-19(14)17/h2-11H,12H2,1H3,(H,23,27)
InChIKey
ZVBMTJLRCSKBNI-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[(5-methyl-4-quinolin-8-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.02588 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.03316 186.4
[M+Na]+ 476.01510 199.8
[M-H]- 452.01860 195.6
[M+NH4]+ 471.05970 197.6
[M+K]+ 491.98904 185.4
[M+H-H2O]+ 436.02314 183.9
[M+HCOO]- 498.02408 200.8
[M+CH3COO]- 512.03973 198.3
[M+Na-2H]- 474.00055 191.3
[M]+ 453.02533 209.6
[M]- 453.02643 209.6
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.