CID 1625235

477329-68-3

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=CN=CC=C5
InChI
InChI=1S/C27H20BrN5O2S/c28-20-8-12-22(13-9-20)33-26(19-5-4-16-29-17-19)31-32-27(33)36-18-25(34)30-21-10-14-24(15-11-21)35-23-6-2-1-3-7-23/h1-17H,18H2,(H,30,34)
InChIKey
YDTFRTNJGMYCOR-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-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 212.2
[M+Na]+ 580.04132 219.5
[M+NH4]+ 575.08592 215.2
[M+K]+ 596.01526 216.5
[M-H]- 556.04482 218.7
[M+Na-2H]- 578.02677 221.4
[M]+ 557.05155 214.5
[M]- 557.05265 214.5
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.