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 179.8
[M+Na]+ 583.91622 190.7
[M-H]- 559.91972 189.5
[M+NH4]+ 578.96082 188.3
[M+K]+ 599.89016 173.8
[M+H-H2O]+ 543.92426 185.9
[M+HCOO]- 605.92520 189.6
[M+CH3COO]- 619.94085 190.6
[M+Na-2H]- 581.90167 182.9
[M]+ 560.92645 215.3
[M]- 560.92755 215.3
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.