PubChemLite - 578734-84-6 (C24H23N3O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=CC4=CC=CC=C43)SC5=C2CCCC5

InChI

InChI=1S/C24H23N3O2S2/c1-2-27-23(29)21-17-11-5-6-13-19(17)31-22(21)26-24(27)30-14-20(28)25-18-12-7-9-15-8-3-4-10-16(15)18/h3-4,7-10,12H,2,5-6,11,13-14H2,1H3,(H,25,28)

InChIKey

XDFAIGXMKFNUHU-UHFFFAOYSA-N

Compound name

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

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]+	450.13045	200.3
[M+Na]+	472.11239	209.4
[M-H]-	448.11589	206.2
[M+NH4]+	467.15699	212.2
[M+K]+	488.08633	201.3
[M+H-H2O]+	432.12043	192.7
[M+HCOO]-	494.12137	208.1
[M+CH3COO]-	508.13702	208.6
[M+Na-2H]-	470.09784	202.6
[M]+	449.12262	205.4
[M]-	449.12372	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.13045

200.3

[M+Na]+

472.11239

209.4

[M-H]-

448.11589

206.2

[M+NH4]+

467.15699

212.2

[M+K]+

488.08633

201.3

[M+H-H2O]+

432.12043

192.7

[M+HCOO]-

494.12137

208.1

[M+CH3COO]-

508.13702

208.6

[M+Na-2H]-

470.09784

202.6

[M]+

449.12262

205.4

[M]-

449.12372

205.4

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

578734-84-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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