CID 6886448

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

Structural Information

Molecular Formula
C20H20FN5O2S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=CC(=CC=C2)F)C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H20FN5O2S/c1-3-26-19(15-7-9-17(28-2)10-8-15)24-25-20(26)29-13-18(27)23-22-12-14-5-4-6-16(21)11-14/h4-12H,3,13H2,1-2H3,(H,23,27)/b22-12+
InChIKey
YVBQJBPVHBXGTR-WSDLNYQXSA-N
Compound name
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.13217 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.13945 196.5
[M+Na]+ 436.12139 204.7
[M-H]- 412.12489 203.1
[M+NH4]+ 431.16599 205.5
[M+K]+ 452.09533 198.1
[M+H-H2O]+ 396.12943 184.7
[M+HCOO]- 458.13037 214.4
[M+CH3COO]- 472.14602 228.8
[M+Na-2H]- 434.10684 196.1
[M]+ 413.13162 201.3
[M]- 413.13272 201.3
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.