CID 1273478

477329-83-2

Structural Information

Molecular Formula
C23H18BrN5O3S
SMILES
C1COC2=C(O1)C=CC(=C2)NC(=O)CSC3=NN=C(N3C4=CC=C(C=C4)Br)C5=CC=NC=C5
InChI
InChI=1S/C23H18BrN5O3S/c24-16-1-4-18(5-2-16)29-22(15-7-9-25-10-8-15)27-28-23(29)33-14-21(30)26-17-3-6-19-20(13-17)32-12-11-31-19/h1-10,13H,11-12,14H2,(H,26,30)
InChIKey
NKIDURWGFSKPTI-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.0314 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.03868 203.2
[M+Na]+ 546.02062 209.2
[M+NH4]+ 541.06522 206.1
[M+K]+ 561.99456 208.2
[M-H]- 522.02412 209.9
[M+Na-2H]- 544.00607 208.2
[M]+ 523.03085 205.4
[M]- 523.03195 205.4
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.