PubChemLite - Chembl457233 (C19H15BrN2O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)Br)/C=C\2/C(=O)N(C(=S)S2)CCC(=O)NC3=CC(=CC=C3)O

InChI

InChI=1S/C19H15BrN2O3S2/c20-13-4-1-3-12(9-13)10-16-18(25)22(19(26)27-16)8-7-17(24)21-14-5-2-6-15(23)11-14/h1-6,9-11,23H,7-8H2,(H,21,24)/b16-10-

InChIKey

XKHYENLXUFEHRD-YBEGLDIGSA-N

Compound name

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

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]+	462.97804	182.9
[M+Na]+	484.95998	193.7
[M-H]-	460.96348	192.2
[M+NH4]+	480.00458	196.1
[M+K]+	500.93392	177.8
[M+H-H2O]+	444.96802	182.2
[M+HCOO]-	506.96896	191.7
[M+CH3COO]-	520.98461	222.5
[M+Na-2H]-	482.94543	181.7
[M]+	461.97021	201.8
[M]-	461.97131	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.97804

182.9

[M+Na]+

484.95998

193.7

[M-H]-

460.96348

192.2

[M+NH4]+

480.00458

196.1

[M+K]+

500.93392

177.8

[M+H-H2O]+

444.96802

182.2

[M+HCOO]-

506.96896

191.7

[M+CH3COO]-

520.98461

222.5

[M+Na-2H]-

482.94543

181.7

[M]+

461.97021

201.8

[M]-

461.97131

201.8

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

Chembl457233

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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