CID 6877759

361165-39-1

Structural Information

Molecular Formula
C20H21N5O2S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=CC=CC=C2OC)C3=CC=CC=C3
InChI
InChI=1S/C20H21N5O2S/c1-3-25-19(15-9-5-4-6-10-15)23-24-20(25)28-14-18(26)22-21-13-16-11-7-8-12-17(16)27-2/h4-13H,3,14H2,1-2H3,(H,22,26)/b21-13+
InChIKey
ZQXPRDBDBBMPPA-FYJGNVAPSA-N
Compound name
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.1416 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14888 193.6
[M+Na]+ 418.13082 200.9
[M-H]- 394.13432 201.2
[M+NH4]+ 413.17542 203.0
[M+K]+ 434.10476 194.8
[M+H-H2O]+ 378.13886 182.5
[M+HCOO]- 440.13980 212.5
[M+CH3COO]- 454.15545 225.0
[M+Na-2H]- 416.11627 194.4
[M]+ 395.14105 198.9
[M]- 395.14215 198.9
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.