CID 1389359

2-{[4-(4-bromophenyl)-5-(pyridin-3-yl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(4-methoxyphenyl)acetamide

Structural Information

Molecular Formula
C22H18BrN5O2S
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C22H18BrN5O2S/c1-30-19-10-6-17(7-11-19)25-20(29)14-31-22-27-26-21(15-3-2-12-24-13-15)28(22)18-8-4-16(23)5-9-18/h2-13H,14H2,1H3,(H,25,29)
InChIKey
WXBFRRFEMMSVRR-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.03647 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.04375 198.0
[M+Na]+ 518.02569 203.8
[M+NH4]+ 513.07029 200.8
[M+K]+ 533.99963 202.1
[M-H]- 494.02919 202.3
[M+Na-2H]- 516.01114 205.1
[M]+ 495.03592 199.4
[M]- 495.03702 199.4
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.