PubChemLite - 618427-91-1 (C22H25N3O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H25N3O4S2/c1-4-25-21(27)19-14-7-5-6-8-17(14)31-20(19)24-22(25)30-12-18(26)23-15-10-9-13(28-2)11-16(15)29-3/h9-11H,4-8,12H2,1-3H3,(H,23,26)

InChIKey

JVEKRSJYNYYFAI-UHFFFAOYSA-N

Compound name

N-(2,4-dimethoxyphenyl)-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]+	460.13594	204.1
[M+Na]+	482.11788	212.7
[M-H]-	458.12138	209.6
[M+NH4]+	477.16248	214.8
[M+K]+	498.09182	206.4
[M+H-H2O]+	442.12592	196.6
[M+HCOO]-	504.12686	212.9
[M+CH3COO]-	518.14251	212.4
[M+Na-2H]-	480.10333	204.0
[M]+	459.12811	212.7
[M]-	459.12921	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.13594

204.1

[M+Na]+

482.11788

212.7

[M-H]-

458.12138

209.6

[M+NH4]+

477.16248

214.8

[M+K]+

498.09182

206.4

[M+H-H2O]+

442.12592

196.6

[M+HCOO]-

504.12686

212.9

[M+CH3COO]-

518.14251

212.4

[M+Na-2H]-

480.10333

204.0

[M]+

459.12811

212.7

[M]-

459.12921

212.7

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

618427-91-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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