PubChemLite - Brn 5365493 (C27H19N3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2C(=O)/C(=C\C3=CC=CC=C3O)/C(=O)N(C2=S)C4=NC(=CS4)C5=CC=CC=C5

InChI

InChI=1S/C27H19N3O3S2/c1-17-9-5-7-13-22(17)29-24(32)20(15-19-12-6-8-14-23(19)31)25(33)30(27(29)34)26-28-21(16-35-26)18-10-3-2-4-11-18/h2-16,31H,1H3/b20-15+

InChIKey

ZLZKTVFVIRCGQQ-HMMYKYKNSA-N

Compound name

(5E)-5-[(2-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-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]+	498.09408	219.2
[M+Na]+	520.07602	229.0
[M-H]-	496.07952	230.0
[M+NH4]+	515.12062	223.9
[M+K]+	536.04996	218.1
[M+H-H2O]+	480.08406	209.4
[M+HCOO]-	542.08500	225.9
[M+CH3COO]-	556.10065	226.1
[M+Na-2H]-	518.06147	212.9
[M]+	497.08625	219.1
[M]-	497.08735	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.09408

219.2

[M+Na]+

520.07602

229.0

[M-H]-

496.07952

230.0

[M+NH4]+

515.12062

223.9

[M+K]+

536.04996

218.1

[M+H-H2O]+

480.08406

209.4

[M+HCOO]-

542.08500

225.9

[M+CH3COO]-

556.10065

226.1

[M+Na-2H]-

518.06147

212.9

[M]+

497.08625

219.1

[M]-

497.08735

219.1

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

Brn 5365493

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe