CID 1398795

578748-95-5

Structural Information

Molecular Formula
C17H14Br3N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Br)Br)Br)C3=CC=NC=C3
InChI
InChI=1S/C17H14Br3N5OS/c1-2-25-16(10-3-5-21-6-4-10)23-24-17(25)27-9-14(26)22-15-12(19)7-11(18)8-13(15)20/h3-8H,2,9H2,1H3,(H,22,26)
InChIKey
BCSTYEMUTYLUAB-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-4-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 152.1
[M+Na]+ 595.83612 160.4
[M-H]- 571.83962 159.1
[M+NH4]+ 590.88072 161.2
[M+K]+ 611.81006 145.0
[M+H-H2O]+ 555.84416 167.0
[M+HCOO]- 617.84510 158.9
[M+CH3COO]- 631.86075 162.2
[M+Na-2H]- 593.82157 155.9
[M]+ 572.84635 195.4
[M]- 572.84745 195.4
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

No patent data available for this compound.