CID 1891837

618413-57-3

Structural Information

Molecular Formula
C17H16Br2N4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Br)C)Br)C3=CC=CO3
InChI
InChI=1S/C17H16Br2N4O2S/c1-3-23-16(13-5-4-6-25-13)21-22-17(23)26-9-14(24)20-15-11(18)7-10(2)8-12(15)19/h4-8H,3,9H2,1-2H3,(H,20,24)
InChIKey
TUJNSNOQGYMDRW-UHFFFAOYSA-N
Compound name
N-(2,6-dibromo-4-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.93607 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.94335 171.9
[M+Na]+ 520.92529 184.8
[M-H]- 496.92879 182.9
[M+NH4]+ 515.96989 184.7
[M+K]+ 536.89923 169.8
[M+H-H2O]+ 480.93333 179.3
[M+HCOO]- 542.93427 184.8
[M+CH3COO]- 556.94992 185.0
[M+Na-2H]- 518.91074 173.7
[M]+ 497.93552 211.9
[M]- 497.93662 211.9
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.