CID 1499471

142529-64-4

Structural Information

Molecular Formula
C17H16BrN5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)Br)C3=CN=CC=C3
InChI
InChI=1S/C17H16BrN5OS/c1-2-23-16(12-4-3-9-19-10-12)21-22-17(23)25-11-15(24)20-14-7-5-13(18)6-8-14/h3-10H,2,11H2,1H3,(H,20,24)
InChIKey
GJSXLQZCVMSQQB-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

417.02588 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.03316 180.0
[M+Na]+ 440.01510 184.2
[M+NH4]+ 435.05970 183.0
[M+K]+ 455.98904 183.3
[M-H]- 416.01860 182.3
[M+Na-2H]- 438.00055 185.2
[M]+ 417.02533 180.4
[M]- 417.02643 180.4
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

patents stripe