CID 16073621

Chembl214060

Structural Information

Molecular Formula
C21H16BrClN4OS
SMILES
CC1=NN=C(N1C2=CC=C(C3=CC=CC=C32)Cl)SCC(=O)NC4=CC=CC=C4Br
InChI
InChI=1S/C21H16BrClN4OS/c1-13-25-26-21(29-12-20(28)24-18-9-5-4-8-16(18)22)27(13)19-11-10-17(23)14-6-2-3-7-15(14)19/h2-11H,12H2,1H3,(H,24,28)
InChIKey
KIAAYJSTMLKCTL-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[[4-(4-chloronaphthalen-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

485.99167 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.99895 193.9
[M+Na]+ 508.98089 208.4
[M-H]- 484.98439 204.3
[M+NH4]+ 504.02549 206.2
[M+K]+ 524.95483 192.9
[M+H-H2O]+ 468.98893 191.9
[M+HCOO]- 530.98987 204.6
[M+CH3COO]- 545.00552 205.9
[M+Na-2H]- 506.96634 197.1
[M]+ 485.99112 219.4
[M]- 485.99222 219.4
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.