CID 5809002

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

Structural Information

Molecular Formula
C27H28N6OS
SMILES
C/C(=N\NC(=O)CSC1=NN=C(N1C2=CC=CC=C2)C3=CC=C(C=C3)C(C)(C)C)/C4=CC=NC=C4
InChI
InChI=1S/C27H28N6OS/c1-19(20-14-16-28-17-15-20)29-30-24(34)18-35-26-32-31-25(33(26)23-8-6-5-7-9-23)21-10-12-22(13-11-21)27(2,3)4/h5-17H,18H2,1-4H3,(H,30,34)/b29-19+
InChIKey
YHSHCEISHIQWQK-VUTHCHCSSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.20453 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.21181 215.1
[M+Na]+ 507.19375 228.4
[M+NH4]+ 502.23835 220.3
[M+K]+ 523.16769 220.9
[M-H]- 483.19725 221.6
[M+Na-2H]- 505.17920 225.9
[M]+ 484.20398 219.3
[M]- 484.20508 219.3
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.