PubChemLite - 587012-70-2 (C22H25N3O3S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=CC=C3OCC)SC4=C2CCCC4

InChI

InChI=1S/C22H25N3O3S2/c1-3-25-21(27)19-14-9-5-8-12-17(14)30-20(19)24-22(25)29-13-18(26)23-15-10-6-7-11-16(15)28-4-2/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3,(H,23,26)

InChIKey

LUQOKNVCIZALQH-UHFFFAOYSA-N

Compound name

N-(2-ethoxyphenyl)-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]+	444.14101	200.5
[M+Na]+	466.12295	208.9
[M-H]-	442.12645	205.7
[M+NH4]+	461.16755	211.8
[M+K]+	482.09689	201.8
[M+H-H2O]+	426.13099	192.9
[M+HCOO]-	488.13193	209.3
[M+CH3COO]-	502.14758	208.8
[M+Na-2H]-	464.10840	200.6
[M]+	443.13318	207.4
[M]-	443.13428	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.14101

200.5

[M+Na]+

466.12295

208.9

[M-H]-

442.12645

205.7

[M+NH4]+

461.16755

211.8

[M+K]+

482.09689

201.8

[M+H-H2O]+

426.13099

192.9

[M+HCOO]-

488.13193

209.3

[M+CH3COO]-

502.14758

208.8

[M+Na-2H]-

464.10840

200.6

[M]+

443.13318

207.4

[M]-

443.13428

207.4

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

587012-70-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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