PubChemLite - 131528-75-1 (C32H26ClN5O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2C(=O)C(C(=O)N(C2=S)NC(=O)C3=CC=C(C=C3)N=CC4=CC=CC=C4Cl)CNC5=CC=CC=C5

InChI

InChI=1S/C32H26ClN5O4S/c1-42-28-14-8-7-13-27(28)37-30(40)25(20-35-23-10-3-2-4-11-23)31(41)38(32(37)43)36-29(39)21-15-17-24(18-16-21)34-19-22-9-5-6-12-26(22)33/h2-19,25,35H,20H2,1H3,(H,36,39)

InChIKey

CCIKNZXXJZOYAM-UHFFFAOYSA-N

Compound name

N-[5-(anilinomethyl)-3-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]-4-[(2-chlorophenyl)methylideneamino]benzamide

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]+	612.14668	246.4
[M+Na]+	634.12862	251.3
[M-H]-	610.13212	259.2
[M+NH4]+	629.17322	245.7
[M+K]+	650.10256	242.6
[M+H-H2O]+	594.13666	232.4
[M+HCOO]-	656.13760	256.6
[M+CH3COO]-	670.15325	250.8
[M+Na-2H]-	632.11407	244.4
[M]+	611.13885	249.1
[M]-	611.13995	249.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.14668

246.4

[M+Na]+

634.12862

251.3

[M-H]-

610.13212

259.2

[M+NH4]+

629.17322

245.7

[M+K]+

650.10256

242.6

[M+H-H2O]+

594.13666

232.4

[M+HCOO]-

656.13760

256.6

[M+CH3COO]-

670.15325

250.8

[M+Na-2H]-

632.11407

244.4

[M]+

611.13885

249.1

[M]-

611.13995

249.1

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

131528-75-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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