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 154.3
[M+Na]+ 607.83612 162.3
[M-H]- 583.83962 161.1
[M+NH4]+ 602.88072 163.0
[M+K]+ 623.81006 146.6
[M+H-H2O]+ 567.84416 169.0
[M+HCOO]- 629.84510 160.9
[M+CH3COO]- 643.86075 164.1
[M+Na-2H]- 605.82157 157.7
[M]+ 584.84635 197.3
[M]- 584.84745 197.3
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.