PubChemLite - 139298-33-2 (C20H17N3O3S2)

Structural Information

Molecular Formula

SMILES

C/C(=N/NC(=O)COC1=CC=C(C=C1)/C=C/2\C(=O)NC(=S)S2)/C3=CC=CC=C3

InChI

InChI=1S/C20H17N3O3S2/c1-13(15-5-3-2-4-6-15)22-23-18(24)12-26-16-9-7-14(8-10-16)11-17-19(25)21-20(27)28-17/h2-11H,12H2,1H3,(H,23,24)(H,21,25,27)/b17-11+,22-13-

InChIKey

ZSWIQOKGPQVAEY-BNJQZCQTSA-N

Compound name

2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-[(Z)-1-phenylethylideneamino]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]+	412.07842	196.0
[M+Na]+	434.06036	201.2
[M-H]-	410.06386	203.4
[M+NH4]+	429.10496	206.5
[M+K]+	450.03430	193.3
[M+H-H2O]+	394.06840	187.7
[M+HCOO]-	456.06934	207.4
[M+CH3COO]-	470.08499	222.3
[M+Na-2H]-	432.04581	193.0
[M]+	411.07059	195.6
[M]-	411.07169	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.07842

196.0

[M+Na]+

434.06036

201.2

[M-H]-

410.06386

203.4

[M+NH4]+

429.10496

206.5

[M+K]+

450.03430

193.3

[M+H-H2O]+

394.06840

187.7

[M+HCOO]-

456.06934

207.4

[M+CH3COO]-

470.08499

222.3

[M+Na-2H]-

432.04581

193.0

[M]+

411.07059

195.6

[M]-

411.07169

195.6

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

139298-33-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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