CID 6869436

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

Structural Information

Molecular Formula
C29H22BrN5O2S
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=CC(=CC=C3)OC4=CC=CC=C4)C5=CC=C(C=C5)Br
InChI
InChI=1S/C29H22BrN5O2S/c30-23-16-14-22(15-17-23)28-33-34-29(35(28)24-9-3-1-4-10-24)38-20-27(36)32-31-19-21-8-7-13-26(18-21)37-25-11-5-2-6-12-25/h1-19H,20H2,(H,32,36)/b31-19+
InChIKey
LVCACMMLZKLKOR-ZCTHSVRISA-N
Compound name
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.06775 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.07503 219.2
[M+Na]+ 606.05697 227.6
[M-H]- 582.06047 233.9
[M+NH4]+ 601.10157 224.3
[M+K]+ 622.03091 213.3
[M+H-H2O]+ 566.06501 213.8
[M+HCOO]- 628.06595 235.3
[M+CH3COO]- 642.08160 228.1
[M+Na-2H]- 604.04242 221.8
[M]+ 583.06720 240.2
[M]- 583.06830 240.2
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.