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 183.5
[M+Na]+ 464.98028 198.5
[M-H]- 440.98378 192.5
[M+NH4]+ 460.02488 196.6
[M+K]+ 480.95422 186.0
[M+H-H2O]+ 424.98832 180.5
[M+HCOO]- 486.98926 198.9
[M+CH3COO]- 501.00491 196.5
[M+Na-2H]- 462.96573 182.9
[M]+ 441.99051 207.4
[M]- 441.99161 207.4
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.