CID 5193287

573669-32-6

Structural Information

Molecular Formula
C16H15BrN6OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2Br)C3=NC=CN=C3
InChI
InChI=1S/C16H15BrN6OS/c1-2-23-15(13-9-18-7-8-19-13)21-22-16(23)25-10-14(24)20-12-6-4-3-5-11(12)17/h3-9H,2,10H2,1H3,(H,20,24)
InChIKey
WIHAZZJSQFCUBB-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

418.02115 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.02843 173.7
[M+Na]+ 441.01037 186.2
[M-H]- 417.01387 180.8
[M+NH4]+ 436.05497 184.1
[M+K]+ 456.98431 172.2
[M+H-H2O]+ 401.01841 170.8
[M+HCOO]- 463.01935 187.2
[M+CH3COO]- 477.03500 185.5
[M+Na-2H]- 438.99582 177.6
[M]+ 418.02060 195.6
[M]- 418.02170 195.6
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.