CID 9622813

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

Structural Information

Molecular Formula
C28H28BrN5OS
SMILES
C/C(=N\NC(=O)CSC1=NN=C(N1C2=CC=CC=C2)C3=CC=C(C=C3)C(C)(C)C)/C4=CC=C(C=C4)Br
InChI
InChI=1S/C28H28BrN5OS/c1-19(20-12-16-23(29)17-13-20)30-31-25(35)18-36-27-33-32-26(34(27)24-8-6-5-7-9-24)21-10-14-22(15-11-21)28(2,3)4/h5-17H,18H2,1-4H3,(H,31,35)/b30-19+
InChIKey
BOBKKASWDWHSNN-NDZAJKAJSA-N
Compound name
N-[(E)-1-(4-bromophenyl)ethylideneamino]-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

561.1198 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.12708 215.9
[M+Na]+ 584.10902 219.8
[M+NH4]+ 579.15362 218.3
[M+K]+ 600.08296 218.2
[M-H]- 560.11252 220.8
[M+Na-2H]- 582.09447 222.6
[M]+ 561.11925 217.2
[M]- 561.12035 217.2
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.