PubChemLite - 1-imidazolidineacetic acid, 5-[(3-ethyl-2(3h)-benzoxazolylidene)ethylidene]-4-oxo-3-phenyl-2-thioxo- (C22H19N3O4S)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC=CC=C2OC1=CC=C3C(=O)N(C(=S)N3CC(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C22H19N3O4S/c1-2-23-16-10-6-7-11-18(16)29-19(23)13-12-17-21(28)25(15-8-4-3-5-9-15)22(30)24(17)14-20(26)27/h3-13H,2,14H2,1H3,(H,26,27)

InChIKey

MTTSAJTTXKHHJZ-UHFFFAOYSA-N

Compound name

2-[5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid

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]+	422.11690	202.5
[M+Na]+	444.09884	211.3
[M-H]-	420.10234	209.5
[M+NH4]+	439.14344	212.0
[M+K]+	460.07278	204.9
[M+H-H2O]+	404.10688	195.2
[M+HCOO]-	466.10782	212.5
[M+CH3COO]-	480.12347	211.0
[M+Na-2H]-	442.08429	195.7
[M]+	421.10907	204.8
[M]-	421.11017	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.11690

202.5

[M+Na]+

444.09884

211.3

[M-H]-

420.10234

209.5

[M+NH4]+

439.14344

212.0

[M+K]+

460.07278

204.9

[M+H-H2O]+

404.10688

195.2

[M+HCOO]-

466.10782

212.5

[M+CH3COO]-

480.12347

211.0

[M+Na-2H]-

442.08429

195.7

[M]+

421.10907

204.8

[M]-

421.11017

204.8

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

1-imidazolidineacetic acid, 5-[(3-ethyl-2(3h)-benzoxazolylidene)ethylidene]-4-oxo-3-phenyl-2-thioxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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