PubChemLite - 2-{[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2,4,6-trimethoxyphenyl)methylidene]acetohydrazide (C23H27N5O5S)

Structural Information

Molecular Formula

SMILES

CCN1C(=NN=C1SCC(=O)N/N=C/C2=C(C=C(C=C2OC)OC)OC)C3=CC=C(C=C3)OC

InChI

InChI=1S/C23H27N5O5S/c1-6-28-22(15-7-9-16(30-2)10-8-15)26-27-23(28)34-14-21(29)25-24-13-18-19(32-4)11-17(31-3)12-20(18)33-5/h7-13H,6,14H2,1-5H3,(H,25,29)/b24-13+

InChIKey

LEDPMXAGYWXUTB-ZMOGYAJESA-N

Compound name

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide

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]+	486.18056	215.9
[M+Na]+	508.16250	223.0
[M-H]-	484.16600	223.9
[M+NH4]+	503.20710	221.9
[M+K]+	524.13644	218.6
[M+H-H2O]+	468.17054	204.5
[M+HCOO]-	530.17148	234.1
[M+CH3COO]-	544.18713	243.8
[M+Na-2H]-	506.14795	214.0
[M]+	485.17273	227.3
[M]-	485.17383	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.18056

215.9

[M+Na]+

508.16250

223.0

[M-H]-

484.16600

223.9

[M+NH4]+

503.20710

221.9

[M+K]+

524.13644

218.6

[M+H-H2O]+

468.17054

204.5

[M+HCOO]-

530.17148

234.1

[M+CH3COO]-

544.18713

243.8

[M+Na-2H]-

506.14795

214.0

[M]+

485.17273

227.3

[M]-

485.17383

227.3

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

2-{[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2,4,6-trimethoxyphenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe