CID 1588994

477330-93-1

Structural Information

Molecular Formula
C27H20BrN5OS
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)CSC3=NN=C(N3C4=CC=C(C=C4)Br)C5=CN=CC=C5
InChI
InChI=1S/C27H20BrN5OS/c28-21-12-14-22(15-13-21)33-26(20-9-6-16-29-17-20)31-32-27(33)35-18-25(34)30-24-11-5-4-10-23(24)19-7-2-1-3-8-19/h1-17H,18H2,(H,30,34)
InChIKey
MXDGHJOAZCDBOH-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.0572 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.06448 208.8
[M+Na]+ 564.04642 216.6
[M+NH4]+ 559.09102 212.3
[M+K]+ 580.02036 213.1
[M-H]- 540.04992 215.7
[M+Na-2H]- 562.03187 218.4
[M]+ 541.05665 211.4
[M]- 541.05775 211.4
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.