PubChemLite - 587011-34-5 (C21H23N3O3S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=CC=C3OC)SC4=C2CCCC4

InChI

InChI=1S/C21H23N3O3S2/c1-3-24-20(26)18-13-8-4-7-11-16(13)29-19(18)23-21(24)28-12-17(25)22-14-9-5-6-10-15(14)27-2/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,22,25)

InChIKey

QLCFTQXNHMFWRF-UHFFFAOYSA-N

Compound name

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)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]+	430.12535	196.5
[M+Na]+	452.10729	205.3
[M-H]-	428.11079	201.9
[M+NH4]+	447.15189	208.4
[M+K]+	468.08123	198.5
[M+H-H2O]+	412.11533	189.1
[M+HCOO]-	474.11627	205.6
[M+CH3COO]-	488.13192	205.3
[M+Na-2H]-	450.09274	197.1
[M]+	429.11752	203.1
[M]-	429.11862	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.12535

196.5

[M+Na]+

452.10729

205.3

[M-H]-

428.11079

201.9

[M+NH4]+

447.15189

208.4

[M+K]+

468.08123

198.5

[M+H-H2O]+

412.11533

189.1

[M+HCOO]-

474.11627

205.6

[M+CH3COO]-

488.13192

205.3

[M+Na-2H]-

450.09274

197.1

[M]+

429.11752

203.1

[M]-

429.11862

203.1

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

587011-34-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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