CID 16073620

Chembl210172

Structural Information

Molecular Formula
C21H17BrN4OS
SMILES
CC1=NN=C(N1C2=CC=CC3=CC=CC=C32)SCC(=O)NC4=CC=CC=C4Br
InChI
InChI=1S/C21H17BrN4OS/c1-14-24-25-21(28-13-20(27)23-18-11-5-4-10-17(18)22)26(14)19-12-6-8-15-7-2-3-9-16(15)19/h2-12H,13H2,1H3,(H,23,27)
InChIKey
ZUEZBKOKXNZRIB-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[(5-methyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.03064 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.03792 188.9
[M+Na]+ 475.01986 201.8
[M-H]- 451.02336 199.1
[M+NH4]+ 470.06446 201.3
[M+K]+ 490.99380 187.5
[M+H-H2O]+ 435.02790 186.5
[M+HCOO]- 497.02884 204.0
[M+CH3COO]- 511.04449 200.9
[M+Na-2H]- 473.00531 193.0
[M]+ 452.03009 211.9
[M]- 452.03119 211.9
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.