CID 1388339

477333-57-6

Structural Information

Molecular Formula
C19H20BrN5OS
SMILES
CCN(CC)C(=O)CSC1=NN=C(N1C2=CC=C(C=C2)Br)C3=CC=NC=C3
InChI
InChI=1S/C19H20BrN5OS/c1-3-24(4-2)17(26)13-27-19-23-22-18(14-9-11-21-12-10-14)25(19)16-7-5-15(20)6-8-16/h5-12H,3-4,13H2,1-2H3
InChIKey
OUBZSZHYHVFMOC-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.0572 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.06448 185.8
[M+Na]+ 468.04642 189.8
[M+NH4]+ 463.09102 188.7
[M+K]+ 484.02036 189.0
[M-H]- 444.04992 188.3
[M+Na-2H]- 466.03187 191.0
[M]+ 445.05665 186.3
[M]- 445.05775 186.3
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.