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]+ 544.237676 236.0
[M+Na]+ 566.219618 241.4
[M-H]- 542.223124 246.3
[M+NH4]+ 561.264223 239.1
[M+K]+ 582.193558 234.6
[M+H-H2O]+ 526.227660 223.5
[M+HCOO]- 588.228601 251.2
[M+CH3COO]- 602.244251 254.1
[M+Na-2H]- 564.205066 234.6
[M]+ 543.22985142 243.2
[M]- 543.23094858 243.2
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.