CID 1405629

618880-30-1

Structural Information

Molecular Formula
C18H14Br3N5OS
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Br)Br)Br)C3=CC=CC=N3
InChI
InChI=1S/C18H14Br3N5OS/c1-2-7-26-17(14-5-3-4-6-22-14)24-25-18(26)28-10-15(27)23-16-12(20)8-11(19)9-13(16)21/h2-6,8-9H,1,7,10H2,(H,23,27)
InChIKey
DQUWQGROJMQSHJ-UHFFFAOYSA-N
Compound name
2-[(4-prop-2-enyl-5-pyridin-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

584.8469 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.85418 172.3
[M+Na]+ 607.83612 165.2
[M+NH4]+ 602.88072 172.5
[M+K]+ 623.81006 173.2
[M-H]- 583.83962 174.2
[M+Na-2H]- 605.82157 173.4
[M]+ 584.84635 171.8
[M]- 584.84745 171.8
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.