CID 6882443

2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-3-pyridinylmethylidene]acetohydrazide

Structural Information

Molecular Formula
C22H17BrN6OS
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=CN=CC=C3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C22H17BrN6OS/c23-18-10-8-17(9-11-18)21-27-28-22(29(21)19-6-2-1-3-7-19)31-15-20(30)26-25-14-16-5-4-12-24-13-16/h1-14H,15H2,(H,26,30)/b25-14+
InChIKey
BTJUOURAMRHVKI-AFUMVMLFSA-N
Compound name
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.0368 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.04408 195.9
[M+Na]+ 515.02602 201.1
[M+NH4]+ 510.07062 198.8
[M+K]+ 530.99996 199.0
[M-H]- 491.02952 200.9
[M+Na-2H]- 513.01147 203.8
[M]+ 492.03625 197.3
[M]- 492.03735 197.3
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.