CID 1543106

477318-66-4

Structural Information

Molecular Formula
C22H16BrF2N5OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3Br)F)F)C4=CC=NC=C4
InChI
InChI=1S/C22H16BrF2N5OS/c1-13-2-4-16(5-3-13)30-21(14-6-8-26-9-7-14)28-29-22(30)32-12-19(31)27-20-17(23)10-15(24)11-18(20)25/h2-11H,12H2,1H3,(H,27,31)
InChIKey
JIABLMMFCBWQPE-UHFFFAOYSA-N
Compound name
N-(2-bromo-4,6-difluorophenyl)-2-[[4-(4-methylphenyl)-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

515.0227 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.02998 205.6
[M+Na]+ 538.01192 210.3
[M+NH4]+ 533.05652 207.3
[M+K]+ 553.98586 208.3
[M-H]- 514.01542 207.5
[M+Na-2H]- 535.99737 210.4
[M]+ 515.02215 206.0
[M]- 515.02325 206.0
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.