CID 6887116

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

Structural Information

Molecular Formula
C30H33N5O3S
SMILES
CCOC1=C(C=C(C=C1)/C=N/NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)C(C)(C)C)OC
InChI
InChI=1S/C30H33N5O3S/c1-6-38-25-17-12-21(18-26(25)37-5)19-31-32-27(36)20-39-29-34-33-28(35(29)24-10-8-7-9-11-24)22-13-15-23(16-14-22)30(2,3)4/h7-19H,6,20H2,1-5H3,(H,32,36)/b31-19+
InChIKey
QMIFQHMPOICHCA-ZCTHSVRISA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.2304 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.23768 234.3
[M+Na]+ 566.21962 247.2
[M+NH4]+ 561.26422 238.7
[M+K]+ 582.19356 239.2
[M-H]- 542.22312 240.9
[M+Na-2H]- 564.20507 243.6
[M]+ 543.22985 238.5
[M]- 543.23095 238.5
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.