PubChemLite - 308096-07-3 (C20H21N5O3S)

Structural Information

Molecular Formula

SMILES

CCN1C(=NN=C1SCC(=O)N/N=C/C=C/C2=CC=CO2)C3=CC=C(C=C3)OC

InChI

InChI=1S/C20H21N5O3S/c1-3-25-19(15-8-10-16(27-2)11-9-15)23-24-20(25)29-14-18(26)22-21-12-4-6-17-7-5-13-28-17/h4-13H,3,14H2,1-2H3,(H,22,26)/b6-4+,21-12+

InChIKey

AEKLHLOFLZXLEF-DIULEBGUSA-N

Compound name

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)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]+	412.14378	198.5
[M+Na]+	434.12572	207.1
[M-H]-	410.12922	207.8
[M+NH4]+	429.17032	208.2
[M+K]+	450.09966	202.6
[M+H-H2O]+	394.13376	188.6
[M+HCOO]-	456.13470	219.4
[M+CH3COO]-	470.15035	225.6
[M+Na-2H]-	432.11117	197.7
[M]+	411.13595	207.3
[M]-	411.13705	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.14378

198.5

[M+Na]+

434.12572

207.1

[M-H]-

410.12922

207.8

[M+NH4]+

429.17032

208.2

[M+K]+

450.09966

202.6

[M+H-H2O]+

394.13376

188.6

[M+HCOO]-

456.13470

219.4

[M+CH3COO]-

470.15035

225.6

[M+Na-2H]-

432.11117

197.7

[M]+

411.13595

207.3

[M]-

411.13705

207.3

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

308096-07-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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