CID 3777734

618427-45-5

Structural Information

Molecular Formula
C16H15BrN6OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)Br)C3=NC=CN=C3
InChI
InChI=1S/C16H15BrN6OS/c1-2-23-15(13-9-18-6-7-19-13)21-22-16(23)25-10-14(24)20-12-5-3-4-11(17)8-12/h3-9H,2,10H2,1H3,(H,20,24)
InChIKey
WNDWIOSQSXRJNN-UHFFFAOYSA-N
Compound name
N-(3-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

0
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 179.6
[M+Na]+ 441.01037 183.8
[M+NH4]+ 436.05497 182.0
[M+K]+ 456.98431 183.4
[M-H]- 417.01387 181.3
[M+Na-2H]- 438.99582 184.6
[M]+ 418.02060 179.8
[M]- 418.02170 179.8
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.