PubChemLite - Stk994672 (C19H15N3O6S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=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/C19H15N3O6S2/c1-28-13-4-2-3-11(7-13)8-16-18(25)21(19(29)30-16)10-17(24)20-14-6-5-12(22(26)27)9-15(14)23/h2-9,23H,10H2,1H3,(H,20,24)/b16-8-

InChIKey

BFBGPABPSVARAL-PXNMLYILSA-N

Compound name

N-(2-hydroxy-4-nitrophenyl)-2-[(5Z)-5-[(3-methoxyphenyl)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]+	446.04750	199.9
[M+Na]+	468.02944	204.2
[M-H]-	444.03294	206.4
[M+NH4]+	463.07404	207.5
[M+K]+	484.00338	192.9
[M+H-H2O]+	428.03748	196.0
[M+HCOO]-	490.03842	210.4
[M+CH3COO]-	504.05407	219.3
[M+Na-2H]-	466.01489	198.9
[M]+	445.03967	198.9
[M]-	445.04077	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.04750

199.9

[M+Na]+

468.02944

204.2

[M-H]-

444.03294

206.4

[M+NH4]+

463.07404

207.5

[M+K]+

484.00338

192.9

[M+H-H2O]+

428.03748

196.0

[M+HCOO]-

490.03842

210.4

[M+CH3COO]-

504.05407

219.3

[M+Na-2H]-

466.01489

198.9

[M]+

445.03967

198.9

[M]-

445.04077

198.9

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

Stk994672

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe