CID 1421047

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

Structural Information

Molecular Formula
C20H14BrN5O2S
SMILES
C1=CC(=CC=C1CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H14BrN5O2S/c21-16-3-7-17(8-4-16)25-19(15-9-11-22-12-10-15)23-24-20(25)29-13-14-1-5-18(6-2-14)26(27)28/h1-12H,13H2
InChIKey
VAWWGDMCUCKRBB-UHFFFAOYSA-N
Compound name
4-[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]+ 468.012436 188.9
[M+Na]+ 489.994378 199.5
[M-H]- 465.997884 200.0
[M+NH4]+ 485.038983 197.4
[M+K]+ 505.968318 181.7
[M+H-H2O]+ 450.002420 189.3
[M+HCOO]- 512.003361 203.7
[M+CH3COO]- 526.019011 220.0
[M+Na-2H]- 487.979826 194.6
[M]+ 467.00461142 208.4
[M]- 467.00570858 208.4
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.