CID 6891648

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

Structural Information

Molecular Formula
C23H16BrCl2N5OS
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=C(C(=CC=C3)Cl)Cl)C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H16BrCl2N5OS/c24-17-11-9-15(10-12-17)22-29-30-23(31(22)18-6-2-1-3-7-18)33-14-20(32)28-27-13-16-5-4-8-19(25)21(16)26/h1-13H,14H2,(H,28,32)/b27-13+
InChIKey
NGYZPPIRCHEHHP-UVHMKAGCSA-N
Compound name
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.9636 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.97088 206.9
[M+Na]+ 581.95282 219.6
[M-H]- 557.95632 219.2
[M+NH4]+ 576.99742 215.8
[M+K]+ 597.92676 203.4
[M+H-H2O]+ 541.96086 203.2
[M+HCOO]- 603.96180 214.6
[M+CH3COO]- 617.97745 217.2
[M+Na-2H]- 579.93827 208.3
[M]+ 558.96305 231.5
[M]- 558.96415 231.5
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.