CID 6869693

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

Structural Information

Molecular Formula
C25H22BrN5O3S
SMILES
COC1=CC(=C(C=C1)OC)/C=N/NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C25H22BrN5O3S/c1-33-21-12-13-22(34-2)18(14-21)15-27-28-23(32)16-35-25-30-29-24(17-8-10-19(26)11-9-17)31(25)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,28,32)/b27-15+
InChIKey
DHTRJAIUABGFFH-JFLMPSFJSA-N
Compound name
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,5-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 210.8
[M+Na]+ 574.05192 220.5
[M-H]- 550.05542 223.6
[M+NH4]+ 569.09652 218.1
[M+K]+ 590.02586 207.0
[M+H-H2O]+ 534.05996 205.9
[M+HCOO]- 596.06090 227.4
[M+CH3COO]- 610.07655 220.8
[M+Na-2H]- 572.03737 212.6
[M]+ 551.06215 235.2
[M]- 551.06325 235.2
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.