PubChemLite - 303102-69-4 (C21H23N5O4S)

Structural Information

Molecular Formula

SMILES

CCN1C(=NN=C1SCC(=O)NN=CC2=CC(=C(C=C2)O)OC)C3=CC=C(C=C3)OC

InChI

InChI=1S/C21H23N5O4S/c1-4-26-20(15-6-8-16(29-2)9-7-15)24-25-21(26)31-13-19(28)23-22-12-14-5-10-17(27)18(11-14)30-3/h5-12,27H,4,13H2,1-3H3,(H,23,28)

InChIKey

BTSKCTFEULDZNH-UHFFFAOYSA-N

Compound name

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)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]+	442.15434	204.0
[M+Na]+	464.13628	211.3
[M-H]-	440.13978	210.8
[M+NH4]+	459.18088	211.1
[M+K]+	480.11022	205.7
[M+H-H2O]+	424.14432	193.3
[M+HCOO]-	486.14526	221.4
[M+CH3COO]-	500.16091	232.5
[M+Na-2H]-	462.12173	203.2
[M]+	441.14651	211.4
[M]-	441.14761	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.15434

204.0

[M+Na]+

464.13628

211.3

[M-H]-

440.13978

210.8

[M+NH4]+

459.18088

211.1

[M+K]+

480.11022

205.7

[M+H-H2O]+

424.14432

193.3

[M+HCOO]-

486.14526

221.4

[M+CH3COO]-

500.16091

232.5

[M+Na-2H]-

462.12173

203.2

[M]+

441.14651

211.4

[M]-

441.14761

211.4

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

303102-69-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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