PubChemLite - Chembl367031 (C19H15N3O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])O

InChI

InChI=1S/C19H15N3O5S2/c1-11-2-4-12(5-3-11)8-16-18(25)21(19(28)29-16)10-17(24)20-14-7-6-13(22(26)27)9-15(14)23/h2-9,23H,10H2,1H3,(H,20,24)/b16-8-

InChIKey

JHNYEJDKWJUAJI-PXNMLYILSA-N

Compound name

N-(2-hydroxy-4-nitrophenyl)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]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]+	430.05260	196.9
[M+Na]+	452.03454	201.8
[M-H]-	428.03804	203.6
[M+NH4]+	447.07914	205.4
[M+K]+	468.00848	189.8
[M+H-H2O]+	412.04258	193.3
[M+HCOO]-	474.04352	207.3
[M+CH3COO]-	488.05917	217.1
[M+Na-2H]-	450.01999	195.4
[M]+	429.04477	194.8
[M]-	429.04587	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.05260

196.9

[M+Na]+

452.03454

201.8

[M-H]-

428.03804

203.6

[M+NH4]+

447.07914

205.4

[M+K]+

468.00848

189.8

[M+H-H2O]+

412.04258

193.3

[M+HCOO]-

474.04352

207.3

[M+CH3COO]-

488.05917

217.1

[M+Na-2H]-

450.01999

195.4

[M]+

429.04477

194.8

[M]-

429.04587

194.8

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

Chembl367031

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe