618879-77-9 (C21H22ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C(=CC=C3)Cl)C)SC4=C2CCCC4

InChI

InChI=1S/C21H22ClN3O2S2/c1-3-25-20(27)18-13-7-4-5-10-16(13)29-19(18)24-21(25)28-11-17(26)23-15-9-6-8-14(22)12(15)2/h6,8-9H,3-5,7,10-11H2,1-2H3,(H,23,26)

InChIKey

UMYJMNSNQAWESF-UHFFFAOYSA-N

Compound name

N-(3-chloro-2-methylphenyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

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]+	448.091476	200.1
[M+Na]+	470.073418	210.6
[M-H]-	446.076924	206.0
[M+NH4]+	465.118023	212.7
[M+K]+	486.047358	202.2
[M+H-H2O]+	430.081460	193.8
[M+HCOO]-	492.082401	204.5
[M+CH3COO]-	506.098051	209.0
[M+Na-2H]-	468.058866	199.2
[M]+	447.08365142	207.9
[M]-	447.08474858	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.091476

200.1

[M+Na]+

470.073418

210.6

[M-H]-

446.076924

206.0

[M+NH4]+

465.118023

212.7

[M+K]+

486.047358

202.2

[M+H-H2O]+

430.081460

193.8

[M+HCOO]-

492.082401

204.5

[M+CH3COO]-

506.098051

209.0

[M+Na-2H]-

468.058866

199.2

[M]+

447.08365142

207.9

[M]-

447.08474858

207.9

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

618879-77-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe