PubChemLite - Chembl176129 (C19H14ClN3O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H14ClN3O4S2/c20-15-4-2-1-3-12(15)11-16-18(25)22(19(28)29-16)10-9-17(24)21-13-5-7-14(8-6-13)23(26)27/h1-8,11H,9-10H2,(H,21,24)/b16-11-

InChIKey

UMCJCWDCMOSYKD-WJDWOHSUSA-N

Compound name

3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)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]+	448.01868	202.5
[M+Na]+	470.00062	207.7
[M-H]-	446.00412	210.2
[M+NH4]+	465.04522	211.7
[M+K]+	485.97456	195.1
[M+H-H2O]+	430.00866	199.5
[M+HCOO]-	492.00960	209.7
[M+CH3COO]-	506.02525	219.4
[M+Na-2H]-	467.98607	200.6
[M]+	447.01085	202.4
[M]-	447.01195	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.01868

202.5

[M+Na]+

470.00062

207.7

[M-H]-

446.00412

210.2

[M+NH4]+

465.04522

211.7

[M+K]+

485.97456

195.1

[M+H-H2O]+

430.00866

199.5

[M+HCOO]-

492.00960

209.7

[M+CH3COO]-

506.02525

219.4

[M+Na-2H]-

467.98607

200.6

[M]+

447.01085

202.4

[M]-

447.01195

202.4

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

Chembl176129

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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