PubChemLite - 618879-62-2 (C21H22ClN3O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H22ClN3O3S2/c1-3-25-20(27)18-13-6-4-5-7-16(13)30-19(18)24-21(25)29-11-17(26)23-12-8-9-15(28-2)14(22)10-12/h8-10H,3-7,11H2,1-2H3,(H,23,26)

InChIKey

MYVFGMFJOAQDNY-UHFFFAOYSA-N

Compound name

N-(3-chloro-4-methoxyphenyl)-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]+	464.08638	202.7
[M+Na]+	486.06832	212.8
[M-H]-	462.07182	208.6
[M+NH4]+	481.11292	214.5
[M+K]+	502.04226	205.2
[M+H-H2O]+	446.07636	196.4
[M+HCOO]-	508.07730	207.3
[M+CH3COO]-	522.09295	211.4
[M+Na-2H]-	484.05377	202.4
[M]+	463.07855	211.8
[M]-	463.07965	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.08638

202.7

[M+Na]+

486.06832

212.8

[M-H]-

462.07182

208.6

[M+NH4]+

481.11292

214.5

[M+K]+

502.04226

205.2

[M+H-H2O]+

446.07636

196.4

[M+HCOO]-

508.07730

207.3

[M+CH3COO]-

522.09295

211.4

[M+Na-2H]-

484.05377

202.4

[M]+

463.07855

211.8

[M]-

463.07965

211.8

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

618879-62-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe