CID 16428341

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

Structural Information

Molecular Formula
C20H20N4O4S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)OC(=O)C)OC
InChI
InChI=1S/C20H20N4O4S/c1-4-27-16-7-5-6-15(11-16)19-22-23-20(29)24(19)21-12-14-8-9-17(28-13(2)25)18(10-14)26-3/h5-12H,4H2,1-3H3,(H,23,29)/b21-12+
InChIKey
GCNXEIJCEYXTCS-CIAFOILYSA-N
Compound name
[4-[(E)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1205 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.127776 197.3
[M+Na]+ 435.109718 206.4
[M-H]- 411.113224 204.4
[M+NH4]+ 430.154323 206.0
[M+K]+ 451.083658 200.4
[M+H-H2O]+ 395.117760 187.2
[M+HCOO]- 457.118701 214.2
[M+CH3COO]- 471.134351 223.8
[M+Na-2H]- 433.095166 195.7
[M]+ 412.11995142 204.4
[M]- 412.12104858 204.4
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.