CID 6885172

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

Structural Information

Molecular Formula
C22H17BrN6OS
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=CC=NC=C3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C22H17BrN6OS/c23-18-8-6-17(7-9-18)21-27-28-22(29(21)19-4-2-1-3-5-19)31-15-20(30)26-25-14-16-10-12-24-13-11-16/h1-14H,15H2,(H,26,30)/b25-14+
InChIKey
QFFZSMFWOYFMJI-AFUMVMLFSA-N
Compound name
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-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 193.6
[M+Na]+ 515.02602 204.1
[M-H]- 491.02952 205.2
[M+NH4]+ 510.07062 201.8
[M+K]+ 530.99996 189.4
[M+H-H2O]+ 475.03406 189.2
[M+HCOO]- 537.03500 209.9
[M+CH3COO]- 551.05065 204.3
[M+Na-2H]- 513.01147 198.1
[M]+ 492.03625 214.5
[M]- 492.03735 214.5
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.