PubChemLite - 22139-83-9 (C21H20N4O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C(=O)C(NC2=O)CSCSCC3C(=O)N(C(=O)N3)C4=CC=CC=C4

InChI

InChI=1S/C21H20N4O4S2/c26-18-16(22-20(28)24(18)14-7-3-1-4-8-14)11-30-13-31-12-17-19(27)25(21(29)23-17)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,22,28)(H,23,29)

InChIKey

ZQJJEJDWFORDKH-UHFFFAOYSA-N

Compound name

5-[(2,5-dioxo-1-phenylimidazolidin-4-yl)methylsulfanylmethylsulfanylmethyl]-3-phenylimidazolidine-2,4-dione

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]+	457.09988	205.1
[M+Na]+	479.08182	213.0
[M-H]-	455.08532	210.6
[M+NH4]+	474.12642	211.7
[M+K]+	495.05576	204.3
[M+H-H2O]+	439.08986	197.8
[M+HCOO]-	501.09080	209.9
[M+CH3COO]-	515.10645	211.8
[M+Na-2H]-	477.06727	196.8
[M]+	456.09205	205.2
[M]-	456.09315	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.09988

205.1

[M+Na]+

479.08182

213.0

[M-H]-

455.08532

210.6

[M+NH4]+

474.12642

211.7

[M+K]+

495.05576

204.3

[M+H-H2O]+

439.08986

197.8

[M+HCOO]-

501.09080

209.9

[M+CH3COO]-

515.10645

211.8

[M+Na-2H]-

477.06727

196.8

[M]+

456.09205

205.2

[M]-

456.09315

205.2

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

22139-83-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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