577960-87-3 (C23H27N3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H27N3O2S2/c1-5-26-22(28)19-16-8-6-7-9-17(16)30-21(19)25-23(26)29-12-18(27)24-20-14(3)10-13(2)11-15(20)4/h10-11H,5-9,12H2,1-4H3,(H,24,27)

InChIKey

SRDGDVCALKABHQ-UHFFFAOYSA-N

Compound name

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)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	202.8
[M+Na]+	464.143698	212.6
[M-H]-	440.147204	208.6
[M+NH4]+	459.188303	214.9
[M+K]+	480.117638	204.6
[M+H-H2O]+	424.151740	195.6
[M+HCOO]-	486.152681	210.8
[M+CH3COO]-	500.168331	211.5
[M+Na-2H]-	462.129146	200.7
[M]+	441.15393142	209.5
[M]-	441.15502858	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.161756

202.8

[M+Na]+

464.143698

212.6

[M-H]-

440.147204

208.6

[M+NH4]+

459.188303

214.9

[M+K]+

480.117638

204.6

[M+H-H2O]+

424.151740

195.6

[M+HCOO]-

486.152681

210.8

[M+CH3COO]-

500.168331

211.5

[M+Na-2H]-

462.129146

200.7

[M]+

441.15393142

209.5

[M]-

441.15502858

209.5

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

577960-87-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe