CID 1990468

578718-97-5

Structural Information

Molecular Formula
C16H13BrF2N4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Br)F)F)C3=CC=CO3
InChI
InChI=1S/C16H13BrF2N4O2S/c1-2-23-15(12-4-3-5-25-12)21-22-16(23)26-8-13(24)20-14-10(17)6-9(18)7-11(14)19/h3-7H,2,8H2,1H3,(H,20,24)
InChIKey
SMYYBFHADSLNSX-UHFFFAOYSA-N
Compound name
N-(2-bromo-4,6-difluorophenyl)-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

441.99106 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.99834 193.3
[M+Na]+ 464.98028 195.5
[M+NH4]+ 460.02488 194.7
[M+K]+ 480.95422 196.7
[M-H]- 440.98378 193.6
[M+Na-2H]- 462.96573 194.5
[M]+ 441.99051 192.7
[M]- 441.99161 192.7
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.