PubChemLite - 139298-36-5 (C21H19N3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C(=N\NC(=O)COC2=CC=C(C=C2)/C=C/3\C(=O)NC(=S)S3)/C

InChI

InChI=1S/C21H19N3O3S2/c1-13-3-7-16(8-4-13)14(2)23-24-19(25)12-27-17-9-5-15(6-10-17)11-18-20(26)22-21(28)29-18/h3-11H,12H2,1-2H3,(H,24,25)(H,22,26,28)/b18-11+,23-14-

InChIKey

VZXNRBMIDYTLFN-QBEGAQPDSA-N

Compound name

N-[(Z)-1-(4-methylphenyl)ethylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]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]+	426.09408	200.2
[M+Na]+	448.07602	205.6
[M-H]-	424.07952	207.7
[M+NH4]+	443.12062	210.4
[M+K]+	464.04996	197.6
[M+H-H2O]+	408.08406	191.9
[M+HCOO]-	470.08500	211.1
[M+CH3COO]-	484.10065	226.5
[M+Na-2H]-	446.06147	196.2
[M]+	425.08625	200.5
[M]-	425.08735	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.09408

200.2

[M+Na]+

448.07602

205.6

[M-H]-

424.07952

207.7

[M+NH4]+

443.12062

210.4

[M+K]+

464.04996

197.6

[M+H-H2O]+

408.08406

191.9

[M+HCOO]-

470.08500

211.1

[M+CH3COO]-

484.10065

226.5

[M+Na-2H]-

446.06147

196.2

[M]+

425.08625

200.5

[M]-

425.08735

200.5

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

139298-36-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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