PubChemLite - Chembl424771 (C19H16N2O5S2)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)/C=C\2/C(=O)N(C(=S)S2)NC(=O)C3=CC=CC=C3O)O

InChI

InChI=1S/C19H16N2O5S2/c1-2-26-15-9-11(7-8-14(15)23)10-16-18(25)21(19(27)28-16)20-17(24)12-5-3-4-6-13(12)22/h3-10,22-23H,2H2,1H3,(H,20,24)/b16-10-

InChIKey

QQXHBOXKZZNQQS-YBEGLDIGSA-N

Compound name

N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzamide

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]+	417.05733	194.1
[M+Na]+	439.03927	201.1
[M-H]-	415.04277	199.8
[M+NH4]+	434.08387	203.9
[M+K]+	455.01321	193.4
[M+H-H2O]+	399.04731	187.1
[M+HCOO]-	461.04825	202.9
[M+CH3COO]-	475.06390	218.8
[M+Na-2H]-	437.02472	189.7
[M]+	416.04950	195.8
[M]-	416.05060	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.05733

194.1

[M+Na]+

439.03927

201.1

[M-H]-

415.04277

199.8

[M+NH4]+

434.08387

203.9

[M+K]+

455.01321

193.4

[M+H-H2O]+

399.04731

187.1

[M+HCOO]-

461.04825

202.9

[M+CH3COO]-

475.06390

218.8

[M+Na-2H]-

437.02472

189.7

[M]+

416.04950

195.8

[M]-

416.05060

195.8

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

Chembl424771

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe