CID 6882221

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

Structural Information

Molecular Formula
C28H29N5O2S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)N/N=C/C4=CC(=CC=C4)OC
InChI
InChI=1S/C28H29N5O2S/c1-28(2,3)22-15-13-21(14-16-22)26-31-32-27(33(26)23-10-6-5-7-11-23)36-19-25(34)30-29-18-20-9-8-12-24(17-20)35-4/h5-18H,19H2,1-4H3,(H,30,34)/b29-18+
InChIKey
LBJYNXSWVNDUFT-RDRPBHBLSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.2042 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.21148 224.4
[M+Na]+ 522.19342 230.4
[M-H]- 498.19692 234.7
[M+NH4]+ 517.23802 229.2
[M+K]+ 538.16736 223.0
[M+H-H2O]+ 482.20146 212.2
[M+HCOO]- 544.20240 240.2
[M+CH3COO]- 558.21805 245.1
[M+Na-2H]- 520.17887 224.2
[M]+ 499.20365 229.3
[M]- 499.20475 229.3
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.