CID 6884006

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

Structural Information

Molecular Formula
C26H26N6OS
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)N/N=C/C4=CC=CC=N4
InChI
InChI=1S/C26H26N6OS/c1-26(2,3)20-14-12-19(13-15-20)24-30-31-25(32(24)22-10-5-4-6-11-22)34-18-23(33)29-28-17-21-9-7-8-16-27-21/h4-17H,18H2,1-3H3,(H,29,33)/b28-17+
InChIKey
JBUMNIUDMFTUII-OGLMXYFKSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.18887 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.19615 215.6
[M+Na]+ 493.17809 222.1
[M-H]- 469.18159 224.7
[M+NH4]+ 488.22269 220.2
[M+K]+ 509.15203 214.0
[M+H-H2O]+ 453.18613 203.2
[M+HCOO]- 515.18707 230.7
[M+CH3COO]- 529.20272 222.8
[M+Na-2H]- 491.16354 217.0
[M]+ 470.18832 218.6
[M]- 470.18942 218.6
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.