CID 6886255

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

Structural Information

Molecular Formula
C21H20F3N5O2S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)OC
InChI
InChI=1S/C21H20F3N5O2S/c1-3-29-19(15-6-10-17(31-2)11-7-15)27-28-20(29)32-13-18(30)26-25-12-14-4-8-16(9-5-14)21(22,23)24/h4-12H,3,13H2,1-2H3,(H,26,30)/b25-12+
InChIKey
HMCLZWIALRSTJA-BRJLIKDPSA-N
Compound name
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.12897 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13625 202.9
[M+Na]+ 486.11819 211.0
[M+NH4]+ 481.16279 205.5
[M+K]+ 502.09213 205.4
[M-H]- 462.12169 202.2
[M+Na-2H]- 484.10364 207.9
[M]+ 463.12842 203.8
[M]- 463.12952 203.8
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.