CID 1634910

477331-32-1

Structural Information

Molecular Formula
C27H20BrN5O2S
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)CSC3=NN=C(N3C4=CC=C(C=C4)Br)C5=CC=NC=C5
InChI
InChI=1S/C27H20BrN5O2S/c28-20-6-10-22(11-7-20)33-26(19-14-16-29-17-15-19)31-32-27(33)36-18-25(34)30-21-8-12-24(13-9-21)35-23-4-2-1-3-5-23/h1-17H,18H2,(H,30,34)
InChIKey
UKSLRYLOSGLUFO-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.0521 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.05938 210.7
[M+Na]+ 580.04132 220.3
[M-H]- 556.04482 223.6
[M+NH4]+ 575.08592 215.5
[M+K]+ 596.01526 206.0
[M+H-H2O]+ 540.04936 206.2
[M+HCOO]- 602.05030 224.0
[M+CH3COO]- 616.06595 219.8
[M+Na-2H]- 578.02677 213.2
[M]+ 557.05155 231.4
[M]- 557.05265 231.4
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.