CID 135625766

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

Structural Information

Molecular Formula
C29H31N5O4S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)N/N=C/C4=CC(=C(C(=C4)OC)O)OC
InChI
InChI=1S/C29H31N5O4S/c1-29(2,3)21-13-11-20(12-14-21)27-32-33-28(34(27)22-9-7-6-8-10-22)39-18-25(35)31-30-17-19-15-23(37-4)26(36)24(16-19)38-5/h6-17,36H,18H2,1-5H3,(H,31,35)/b30-17+
InChIKey
WCIUURDENPBZBD-OCSSWDANSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.20966 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.21694 234.5
[M+Na]+ 568.19888 240.2
[M-H]- 544.20238 244.1
[M+NH4]+ 563.24348 236.9
[M+K]+ 584.17282 233.8
[M+H-H2O]+ 528.20692 222.7
[M+HCOO]- 590.20786 248.7
[M+CH3COO]- 604.22351 252.7
[M+Na-2H]- 566.18433 233.0
[M]+ 545.20911 241.4
[M]- 545.21021 241.4
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.