CID 16447999

4-((e)-{[3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazono}methyl)-2-methoxyphenyl acetate

Structural Information

Molecular Formula
C20H21N5O4S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC(=C(C=C3)OC(=O)C)OC
InChI
InChI=1S/C20H21N5O4S/c1-4-28-16-8-6-15(7-9-16)19-22-23-20(30)25(19)24-21-12-14-5-10-17(29-13(2)26)18(11-14)27-3/h5-12,24H,4H2,1-3H3,(H,23,30)/b21-12+
InChIKey
PPXGDAOFBYXZDZ-CIAFOILYSA-N
Compound name
[4-[(E)-[[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.13144 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.13872 200.1
[M+Na]+ 450.12066 208.1
[M-H]- 426.12416 207.1
[M+NH4]+ 445.16526 207.7
[M+K]+ 466.09460 202.1
[M+H-H2O]+ 410.12870 189.6
[M+HCOO]- 472.12964 217.9
[M+CH3COO]- 486.14529 229.1
[M+Na-2H]- 448.10611 199.5
[M]+ 427.13089 206.4
[M]- 427.13199 206.4
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.