PubChemLite - 503432-54-0 (C21H21N3O4S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC4=C(C=C3)OCO4)SC5=C2CCCC5

InChI

InChI=1S/C21H21N3O4S2/c1-2-24-20(26)18-13-5-3-4-6-16(13)30-19(18)23-21(24)29-10-17(25)22-12-7-8-14-15(9-12)28-11-27-14/h7-9H,2-6,10-11H2,1H3,(H,22,25)

InChIKey

CUAXKFDJWTWMAL-UHFFFAOYSA-N

Compound name

N-(1,3-benzodioxol-5-yl)-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]+	444.10463	197.3
[M+Na]+	466.08657	207.3
[M-H]-	442.09007	205.6
[M+NH4]+	461.13117	209.2
[M+K]+	482.06051	204.0
[M+H-H2O]+	426.09461	192.8
[M+HCOO]-	488.09555	205.2
[M+CH3COO]-	502.11120	206.9
[M+Na-2H]-	464.07202	198.0
[M]+	443.09680	205.3
[M]-	443.09790	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.10463

197.3

[M+Na]+

466.08657

207.3

[M-H]-

442.09007

205.6

[M+NH4]+

461.13117

209.2

[M+K]+

482.06051

204.0

[M+H-H2O]+

426.09461

192.8

[M+HCOO]-

488.09555

205.2

[M+CH3COO]-

502.11120

206.9

[M+Na-2H]-

464.07202

198.0

[M]+

443.09680

205.3

[M]-

443.09790

205.3

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

503432-54-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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