CID 6062184

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

Structural Information

Molecular Formula
C21H22FN5O2S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C(\C)/C2=CC=C(C=C2)F)C3=CC=C(C=C3)OC
InChI
InChI=1S/C21H22FN5O2S/c1-4-27-20(16-7-11-18(29-3)12-8-16)25-26-21(27)30-13-19(28)24-23-14(2)15-5-9-17(22)10-6-15/h5-12H,4,13H2,1-3H3,(H,24,28)/b23-14+
InChIKey
KUULRZNSXSWRRJ-OEAKJJBVSA-N
Compound name
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-fluorophenyl)ethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.14783 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.15511 201.0
[M+Na]+ 450.13705 208.3
[M-H]- 426.14055 207.5
[M+NH4]+ 445.18165 209.2
[M+K]+ 466.11099 202.1
[M+H-H2O]+ 410.14509 189.2
[M+HCOO]- 472.14603 217.5
[M+CH3COO]- 486.16168 232.6
[M+Na-2H]- 448.12250 199.1
[M]+ 427.14728 205.6
[M]- 427.14838 205.6
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.