PubChemLite - Emd-53998 (C22H23N3O4S)

Structural Information

Molecular Formula

SMILES

CC1C(=NNC(=O)S1)C2=CC3=C(C=C2)N(CCC3)C(=O)C4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)

InChIKey

IZLRMTJLQCLMKF-UHFFFAOYSA-N

Compound name

5-[1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one

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]+	426.14821	201.0
[M+Na]+	448.13015	207.2
[M-H]-	424.13365	205.5
[M+NH4]+	443.17475	207.2
[M+K]+	464.10409	201.0
[M+H-H2O]+	408.13819	190.2
[M+HCOO]-	470.13913	207.5
[M+CH3COO]-	484.15478	207.7
[M+Na-2H]-	446.11560	199.1
[M]+	425.14038	201.1
[M]-	425.14148	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.14821

201.0

[M+Na]+

448.13015

207.2

[M-H]-

424.13365

205.5

[M+NH4]+

443.17475

207.2

[M+K]+

464.10409

201.0

[M+H-H2O]+

408.13819

190.2

[M+HCOO]-

470.13913

207.5

[M+CH3COO]-

484.15478

207.7

[M+Na-2H]-

446.11560

199.1

[M]+

425.14038

201.1

[M]-

425.14148

201.1

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

Emd-53998

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe