PubChemLite - 308096-16-4 (C23H25N5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H25N5O3S/c1-4-28-22(18-11-13-19(30-2)14-12-18)26-27-23(28)32-16-21(29)25-24-15-7-9-17-8-5-6-10-20(17)31-3/h5-15H,4,16H2,1-3H3,(H,25,29)/b9-7+,24-15+

InChIKey

FGIZJCDQDMNFBX-CLDIPPNSSA-N

Compound name

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]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]+	452.17510	209.5
[M+Na]+	474.15704	216.2
[M-H]-	450.16054	216.9
[M+NH4]+	469.20164	216.7
[M+K]+	490.13098	209.6
[M+H-H2O]+	434.16508	198.0
[M+HCOO]-	496.16602	227.7
[M+CH3COO]-	510.18167	235.7
[M+Na-2H]-	472.14249	208.3
[M]+	451.16727	216.7
[M]-	451.16837	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.17510

209.5

[M+Na]+

474.15704

216.2

[M-H]-

450.16054

216.9

[M+NH4]+

469.20164

216.7

[M+K]+

490.13098

209.6

[M+H-H2O]+

434.16508

198.0

[M+HCOO]-

496.16602

227.7

[M+CH3COO]-

510.18167

235.7

[M+Na-2H]-

472.14249

208.3

[M]+

451.16727

216.7

[M]-

451.16837

216.7

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

308096-16-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe