CID 6868579

N'-[(e)-(5-bromo-2-thienyl)methylidene]-2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Structural Information

Molecular Formula
C25H24BrN5OS2
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)N/N=C/C4=CC=C(S4)Br
InChI
InChI=1S/C25H24BrN5OS2/c1-25(2,3)18-11-9-17(10-12-18)23-29-30-24(31(23)19-7-5-4-6-8-19)33-16-22(32)28-27-15-20-13-14-21(26)34-20/h4-15H,16H2,1-3H3,(H,28,32)/b27-15+
InChIKey
CEHSTBMFDUNLSN-JFLMPSFJSA-N
Compound name
N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.06055 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.067826 207.7
[M+Na]+ 576.049768 220.3
[M-H]- 552.053274 221.6
[M+NH4]+ 571.094373 218.4
[M+K]+ 592.023708 205.6
[M+H-H2O]+ 536.057810 206.0
[M+HCOO]- 598.058751 220.7
[M+CH3COO]- 612.074401 218.9
[M+Na-2H]- 574.035216 208.8
[M]+ 553.06000142 232.2
[M]- 553.06109858 232.2
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.