PubChemLite - 618879-70-2 (C22H25N3O2S2)

Structural Information

Molecular Formula

SMILES

CCC1=CC=CC=C1NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2CC

InChI

InChI=1S/C22H25N3O2S2/c1-3-14-9-5-7-11-16(14)23-18(26)13-28-22-24-20-19(21(27)25(22)4-2)15-10-6-8-12-17(15)29-20/h5,7,9,11H,3-4,6,8,10,12-13H2,1-2H3,(H,23,26)

InChIKey

UEDLNVILDAKDBN-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-ethylphenyl)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]+	428.14610	197.5
[M+Na]+	450.12804	206.3
[M-H]-	426.13154	202.8
[M+NH4]+	445.17264	209.7
[M+K]+	466.10198	198.5
[M+H-H2O]+	410.13608	190.0
[M+HCOO]-	472.13702	206.1
[M+CH3COO]-	486.15267	206.1
[M+Na-2H]-	448.11349	197.2
[M]+	427.13827	203.1
[M]-	427.13937	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.14610

197.5

[M+Na]+

450.12804

206.3

[M-H]-

426.13154

202.8

[M+NH4]+

445.17264

209.7

[M+K]+

466.10198

198.5

[M+H-H2O]+

410.13608

190.0

[M+HCOO]-

472.13702

206.1

[M+CH3COO]-

486.15267

206.1

[M+Na-2H]-

448.11349

197.2

[M]+

427.13827

203.1

[M]-

427.13937

203.1

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

618879-70-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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