CID 3783973

618432-41-0

Structural Information

Molecular Formula
C21H14Br2FN5OS
SMILES
C1=CC(=CC=C1N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)Br)F)C4=CC=NC=C4)Br
InChI
InChI=1S/C21H14Br2FN5OS/c22-14-1-4-16(5-2-14)29-20(13-7-9-25-10-8-13)27-28-21(29)31-12-19(30)26-18-6-3-15(23)11-17(18)24/h1-11H,12H2,(H,26,30)
InChIKey
XHJCALBTVAYZCE-UHFFFAOYSA-N
Compound name
N-(4-bromo-2-fluorophenyl)-2-[[4-(4-bromophenyl)-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

560.927 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.93428 190.5
[M+Na]+ 583.91622 186.9
[M+NH4]+ 578.96082 190.9
[M+K]+ 599.89016 191.7
[M-H]- 559.91972 192.7
[M+Na-2H]- 581.90167 193.3
[M]+ 560.92645 189.8
[M]- 560.92755 189.8
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.