577989-95-8 (C23H27N3O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=CC=C3C(C)C)SC4=C2CCCC4

InChI

InChI=1S/C23H27N3O2S2/c1-4-26-22(28)20-16-10-6-8-12-18(16)30-21(20)25-23(26)29-13-19(27)24-17-11-7-5-9-15(17)14(2)3/h5,7,9,11,14H,4,6,8,10,12-13H2,1-3H3,(H,24,27)

InChIKey

DLPSMCIJJJQFSP-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-propan-2-ylphenyl)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]+	442.161756	201.6
[M+Na]+	464.143698	209.4
[M-H]-	440.147204	206.7
[M+NH4]+	459.188303	213.0
[M+K]+	480.117638	202.1
[M+H-H2O]+	424.151740	194.2
[M+HCOO]-	486.152681	208.7
[M+CH3COO]-	500.168331	209.6
[M+Na-2H]-	462.129146	200.1
[M]+	441.15393142	207.0
[M]-	441.15502858	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.161756

201.6

[M+Na]+

464.143698

209.4

[M-H]-

440.147204

206.7

[M+NH4]+

459.188303

213.0

[M+K]+

480.117638

202.1

[M+H-H2O]+

424.151740

194.2

[M+HCOO]-

486.152681

208.7

[M+CH3COO]-

500.168331

209.6

[M+Na-2H]-

462.129146

200.1

[M]+

441.15393142

207.0

[M]-

441.15502858

207.0

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

577989-95-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe