PubChemLite - N'-[(e)-[4-(diethylamino)phenyl]methylidene]-2-{[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide (C24H30N6O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H30N6O2S/c1-5-29(6-2)20-12-8-18(9-13-20)16-25-26-22(31)17-33-24-28-27-23(30(24)7-3)19-10-14-21(32-4)15-11-19/h8-16H,5-7,17H2,1-4H3,(H,26,31)/b25-16+

InChIKey

YBCOVZUBCIPSTO-PCLIKHOPSA-N

Compound name

N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]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]+	467.22238	214.3
[M+Na]+	489.20432	219.6
[M-H]-	465.20782	222.9
[M+NH4]+	484.24892	221.3
[M+K]+	505.17826	214.2
[M+H-H2O]+	449.21236	202.2
[M+HCOO]-	511.21330	233.3
[M+CH3COO]-	525.22895	246.0
[M+Na-2H]-	487.18977	213.0
[M]+	466.21455	221.9
[M]-	466.21565	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.22238

214.3

[M+Na]+

489.20432

219.6

[M-H]-

465.20782

222.9

[M+NH4]+

484.24892

221.3

[M+K]+

505.17826

214.2

[M+H-H2O]+

449.21236

202.2

[M+HCOO]-

511.21330

233.3

[M+CH3COO]-

525.22895

246.0

[M+Na-2H]-

487.18977

213.0

[M]+

466.21455

221.9

[M]-

466.21565

221.9

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

N'-[(e)-[4-(diethylamino)phenyl]methylidene]-2-{[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe