CID 1398166

587009-46-9

Structural Information

Molecular Formula
C16H13Br3N4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Br)Br)Br)C3=CC=CO3
InChI
InChI=1S/C16H13Br3N4O2S/c1-2-23-15(12-4-3-5-25-12)21-22-16(23)26-8-13(24)20-14-10(18)6-9(17)7-11(14)19/h3-7H,2,8H2,1H3,(H,20,24)
InChIKey
HLEFXKFJHNENBZ-UHFFFAOYSA-N
Compound name
2-[[4-ethyl-5-(furan-2-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

561.83093 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.83821 178.2
[M+Na]+ 584.82015 171.0
[M+NH4]+ 579.86475 178.5
[M+K]+ 600.79409 179.2
[M-H]- 560.82365 180.4
[M+Na-2H]- 582.80560 178.5
[M]+ 561.83038 177.8
[M]- 561.83148 177.8
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.