CID 6868199

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

Structural Information

Molecular Formula
C25H22BrN5O3S
SMILES
COC1=CC=CC(=C1OC)/C=N/NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C25H22BrN5O3S/c1-33-21-10-6-7-18(23(21)34-2)15-27-28-22(32)16-35-25-30-29-24(17-11-13-19(26)14-12-17)31(25)20-8-4-3-5-9-20/h3-15H,16H2,1-2H3,(H,28,32)/b27-15+
InChIKey
KXTGYDFVMBWTFZ-JFLMPSFJSA-N
Compound name
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.0627 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.06998 213.1
[M+Na]+ 574.05192 217.7
[M+NH4]+ 569.09652 215.2
[M+K]+ 590.02586 215.8
[M-H]- 550.05542 218.1
[M+Na-2H]- 572.03737 219.4
[M]+ 551.06215 214.4
[M]- 551.06325 214.4
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.