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 159.4
[M+Na]+ 584.82015 168.6
[M-H]- 560.82365 168.0
[M+NH4]+ 579.86475 169.8
[M+K]+ 600.79409 154.7
[M+H-H2O]+ 544.82819 174.2
[M+HCOO]- 606.82913 167.8
[M+CH3COO]- 620.84478 170.1
[M+Na-2H]- 582.80560 161.8
[M]+ 561.83038 204.2
[M]- 561.83148 204.2
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.