PubChemLite - Chembl176083 (C18H12ClN3O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)NC3=C(C=CC(=C3)[N+](=O)[O-])O)Cl

InChI

InChI=1S/C18H12ClN3O5S2/c19-12-4-2-1-3-10(12)7-15-17(25)21(18(28)29-15)9-16(24)20-13-8-11(22(26)27)5-6-14(13)23/h1-8,23H,9H2,(H,20,24)/b15-7-

InChIKey

LARGCCICCRRFQG-CHHVJCJISA-N

Compound name

2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)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]+	449.99798	199.6
[M+Na]+	471.97992	205.1
[M-H]-	447.98342	206.5
[M+NH4]+	467.02452	208.2
[M+K]+	487.95386	192.5
[M+H-H2O]+	431.98796	197.3
[M+HCOO]-	493.98890	205.9
[M+CH3COO]-	508.00455	217.6
[M+Na-2H]-	469.96537	198.1
[M]+	448.99015	199.3
[M]-	448.99125	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.99798

199.6

[M+Na]+

471.97992

205.1

[M-H]-

447.98342

206.5

[M+NH4]+

467.02452

208.2

[M+K]+

487.95386

192.5

[M+H-H2O]+

431.98796

197.3

[M+HCOO]-

493.98890

205.9

[M+CH3COO]-

508.00455

217.6

[M+Na-2H]-

469.96537

198.1

[M]+

448.99015

199.3

[M]-

448.99125

199.3

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

Chembl176083

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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