CID 4643867

577766-41-7

Structural Information

Molecular Formula
C17H14BrF2N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Br)F)F)C3=CC=NC=C3
InChI
InChI=1S/C17H14BrF2N5OS/c1-2-25-16(10-3-5-21-6-4-10)23-24-17(25)27-9-14(26)22-15-12(18)7-11(19)8-13(15)20/h3-8H,2,9H2,1H3,(H,22,26)
InChIKey
FTHUWCZLLWKEEY-UHFFFAOYSA-N
Compound name
N-(2-bromo-4,6-difluorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.00705 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.01433 190.7
[M+Na]+ 475.99627 193.5
[M+NH4]+ 471.04087 192.1
[M+K]+ 491.97021 192.8
[M-H]- 451.99977 190.2
[M+Na-2H]- 473.98172 193.4
[M]+ 453.00650 190.0
[M]- 453.00760 190.0
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.