PubChemLite - Brn 4606670 (C26H20Cl2N2O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=S)N(C2=O)C3=CC=CC=C3)CC4=C(C=C(C=C4)Cl)Cl)OC

InChI

InChI=1S/C26H20Cl2N2O4S/c1-33-22-11-8-16(13-23(22)34-2)12-20-24(31)29(15-17-9-10-18(27)14-21(17)28)26(35)30(25(20)32)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3/b20-12-

InChIKey

HYHZGWHCUVCJJW-NDENLUEZSA-N

Compound name

(5Z)-1-[(2,4-dichlorophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-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]+	527.05934	221.8
[M+Na]+	549.04128	231.7
[M-H]-	525.04478	231.3
[M+NH4]+	544.08588	226.9
[M+K]+	565.01522	222.7
[M+H-H2O]+	509.04932	211.1
[M+HCOO]-	571.05026	224.5
[M+CH3COO]-	585.06591	229.0
[M+Na-2H]-	547.02673	216.2
[M]+	526.05151	228.3
[M]-	526.05261	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.05934

221.8

[M+Na]+

549.04128

231.7

[M-H]-

525.04478

231.3

[M+NH4]+

544.08588

226.9

[M+K]+

565.01522

222.7

[M+H-H2O]+

509.04932

211.1

[M+HCOO]-

571.05026

224.5

[M+CH3COO]-

585.06591

229.0

[M+Na-2H]-

547.02673

216.2

[M]+

526.05151

228.3

[M]-

526.05261

228.3

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

Brn 4606670

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe