CID 1421566

3-(4-(4-bromophenyl)-5-((4-nitrobenzyl)thio)-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula
C20H14BrN5O2S
SMILES
C1=CC(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H14BrN5O2S/c21-16-5-9-17(10-6-16)25-19(15-2-1-11-22-12-15)23-24-20(25)29-13-14-3-7-18(8-4-14)26(27)28/h1-12H,13H2
InChIKey
HQFFNTZSHOQVLR-UHFFFAOYSA-N
Compound name
3-[4-(4-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.00516 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.01244 190.0
[M+Na]+ 489.99438 197.3
[M+NH4]+ 485.03898 193.6
[M+K]+ 505.96832 197.4
[M-H]- 465.99788 195.6
[M+Na-2H]- 487.97983 197.7
[M]+ 467.00461 192.0
[M]- 467.00571 192.0
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.