PubChemLite - 152449-63-3 (C24H22N6O2S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N=N/C(=N\N2C(=O)C(SC2=N)CNC3=CC=CC=C3)/C4=CC=CC=C4

InChI

InChI=1S/C24H22N6O2S/c1-32-20-14-12-19(13-15-20)27-28-22(17-8-4-2-5-9-17)29-30-23(31)21(33-24(30)25)16-26-18-10-6-3-7-11-18/h2-15,21,25-26H,16H2,1H3/b25-24?,28-27?,29-22-

InChIKey

FKHWZJDGZIMKKI-DKVAESGRSA-N

Compound name

N'-[5-(anilinomethyl)-2-imino-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)iminobenzenecarboximidamide

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]+	459.15978	206.7
[M+Na]+	481.14172	210.9
[M-H]-	457.14522	221.4
[M+NH4]+	476.18632	215.7
[M+K]+	497.11566	205.3
[M+H-H2O]+	441.14976	194.5
[M+HCOO]-	503.15070	231.3
[M+CH3COO]-	517.16635	247.4
[M+Na-2H]-	479.12717	209.1
[M]+	458.15195	207.7
[M]-	458.15305	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.15978

206.7

[M+Na]+

481.14172

210.9

[M-H]-

457.14522

221.4

[M+NH4]+

476.18632

215.7

[M+K]+

497.11566

205.3

[M+H-H2O]+

441.14976

194.5

[M+HCOO]-

503.15070

231.3

[M+CH3COO]-

517.16635

247.4

[M+Na-2H]-

479.12717

209.1

[M]+

458.15195

207.7

[M]-

458.15305

207.7

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

152449-63-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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