4-((e)-{[3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazono}methyl)-2-methoxyphenyl acetate (C20H21N5O4S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	428.138716	200.1
[M+Na]+	450.120658	208.1
[M-H]-	426.124164	207.1
[M+NH4]+	445.165263	207.7
[M+K]+	466.094598	202.1
[M+H-H2O]+	410.128700	189.6
[M+HCOO]-	472.129641	217.9
[M+CH3COO]-	486.145291	229.1
[M+Na-2H]-	448.106106	199.5
[M]+	427.13089142	206.4
[M]-	427.13198858	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.138716

200.1

[M+Na]+

450.120658

208.1

[M-H]-

426.124164

207.1

[M+NH4]+

445.165263

207.7

[M+K]+

466.094598

202.1

[M+H-H2O]+

410.128700

189.6

[M+HCOO]-

472.129641

217.9

[M+CH3COO]-

486.145291

229.1

[M+Na-2H]-

448.106106

199.5

[M]+

427.13089142

206.4

[M]-

427.13198858

206.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe