CID 1423312

2-{[4-ethyl-5-(3-pyridinyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,4,6-tribromophenyl)acetamide

Structural Information

Molecular Formula
C17H14Br3N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Br)Br)Br)C3=CN=CC=C3
InChI
InChI=1S/C17H14Br3N5OS/c1-2-25-16(10-4-3-5-21-8-10)23-24-17(25)27-9-14(26)22-15-12(19)6-11(18)7-13(15)20/h3-8H,2,9H2,1H3,(H,22,26)
InChIKey
BINSPHFHTIIKMG-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-tribromophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.8469 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.85418 171.1
[M+Na]+ 595.83612 164.1
[M+NH4]+ 590.88072 171.5
[M+K]+ 611.81006 172.2
[M-H]- 571.83962 173.2
[M+Na-2H]- 593.82157 172.3
[M]+ 572.84635 170.7
[M]- 572.84745 170.7
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.