CID 4637720

2-((5-(3-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl)thio)-1,2-diphenylethanone

Structural Information

Molecular Formula
C28H20BrN3OS
SMILES
C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)SC3=NN=C(N3C4=CC=CC=C4)C5=CC(=CC=C5)Br
InChI
InChI=1S/C28H20BrN3OS/c29-23-16-10-15-22(19-23)27-30-31-28(32(27)24-17-8-3-9-18-24)34-26(21-13-6-2-7-14-21)25(33)20-11-4-1-5-12-20/h1-19,26H
InChIKey
GZTCAFFMMQJPPQ-UHFFFAOYSA-N
Compound name
2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.051 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.05828 209.7
[M+Na]+ 548.04022 219.1
[M-H]- 524.04372 223.4
[M+NH4]+ 543.08482 217.1
[M+K]+ 564.01416 205.1
[M+H-H2O]+ 508.04826 206.2
[M+HCOO]- 570.04920 221.9
[M+CH3COO]- 584.06485 219.3
[M+Na-2H]- 546.02567 209.9
[M]+ 525.05045 229.0
[M]- 525.05155 229.0
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.