PubChemLite - Brn 5368323 (C31H22N4O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)N(C2=O)NCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC=CC=C6

InChI

InChI=1S/C31H22N4O3S2/c36-28(34-24-15-7-9-17-26(24)40-27-18-10-8-16-25(27)34)20-32-35-30(38)23(19-21-11-3-1-4-12-21)29(37)33(31(35)39)22-13-5-2-6-14-22/h1-19,32H,20H2/b23-19-

InChIKey

GGJGGGFHFBOCIE-NMWGTECJSA-N

Compound name

(5Z)-5-benzylidene-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

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]+	563.12062	228.5
[M+Na]+	585.10256	234.4
[M-H]-	561.10606	236.0
[M+NH4]+	580.14716	229.8
[M+K]+	601.07650	223.7
[M+H-H2O]+	545.11060	216.5
[M+HCOO]-	607.11154	231.0
[M+CH3COO]-	621.12719	232.3
[M+Na-2H]-	583.08801	229.1
[M]+	562.11279	226.5
[M]-	562.11389	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.12062

228.5

[M+Na]+

585.10256

234.4

[M-H]-

561.10606

236.0

[M+NH4]+

580.14716

229.8

[M+K]+

601.07650

223.7

[M+H-H2O]+

545.11060

216.5

[M+HCOO]-

607.11154

231.0

[M+CH3COO]-

621.12719

232.3

[M+Na-2H]-

583.08801

229.1

[M]+

562.11279

226.5

[M]-

562.11389

226.5

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

Brn 5368323

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe