CID 3138147

2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone

Structural Information

Molecular Formula
C22H16BrN3OS
SMILES
C1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C22H16BrN3OS/c23-18-13-11-17(12-14-18)21-24-25-22(26(21)19-9-5-2-6-10-19)28-15-20(27)16-7-3-1-4-8-16/h1-14H,15H2
InChIKey
SGKZWFOBPCHMML-UHFFFAOYSA-N
Compound name
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

449.01974 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.02702 189.0
[M+Na]+ 472.00896 200.8
[M-H]- 448.01246 200.8
[M+NH4]+ 467.05356 200.3
[M+K]+ 487.98290 186.8
[M+H-H2O]+ 432.01700 186.5
[M+HCOO]- 494.01794 203.3
[M+CH3COO]- 508.03359 200.8
[M+Na-2H]- 469.99441 190.9
[M]+ 449.01919 210.1
[M]- 449.02029 210.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.