CID 3861384

618431-99-5

Structural Information

Molecular Formula
C23H17BrClFN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)Br)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H17BrClFN4OS/c1-14-2-9-18(10-3-14)30-22(15-4-7-17(25)8-5-15)28-29-23(30)32-13-21(31)27-20-11-6-16(24)12-19(20)26/h2-12H,13H2,1H3,(H,27,31)
InChIKey
FOMYRAHVGSEZCG-UHFFFAOYSA-N
Compound name
N-(4-bromo-2-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.9979 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.00518 208.7
[M+Na]+ 552.98712 215.2
[M+NH4]+ 548.03172 212.0
[M+K]+ 568.96106 211.9
[M-H]- 528.99062 212.8
[M+Na-2H]- 550.97257 214.7
[M]+ 529.99735 210.4
[M]- 529.99845 210.4
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.