CID 1891626

618427-43-3

Structural Information

Molecular Formula
C17H17BrN6OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)Br)C)C3=NC=CN=C3
InChI
InChI=1S/C17H17BrN6OS/c1-3-24-16(14-9-19-6-7-20-14)22-23-17(24)26-10-15(25)21-13-5-4-12(18)8-11(13)2/h4-9H,3,10H2,1-2H3,(H,21,25)
InChIKey
RGPWGKYHDOYKQL-UHFFFAOYSA-N
Compound name
N-(4-bromo-2-methylphenyl)-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

0
References

0
Patents

432.0368 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.04408 178.7
[M+Na]+ 455.02602 191.6
[M-H]- 431.02952 185.9
[M+NH4]+ 450.07062 188.8
[M+K]+ 470.99996 177.3
[M+H-H2O]+ 415.03406 175.8
[M+HCOO]- 477.03500 191.8
[M+CH3COO]- 491.05065 190.3
[M+Na-2H]- 453.01147 181.4
[M]+ 432.03625 201.2
[M]- 432.03735 201.2
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.