PubChemLite - 577982-86-6 (C23H27N3O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)C(C)C)SC4=C2CCCC4

InChI

InChI=1S/C23H27N3O2S2/c1-4-26-22(28)20-17-7-5-6-8-18(17)30-21(20)25-23(26)29-13-19(27)24-16-11-9-15(10-12-16)14(2)3/h9-12,14H,4-8,13H2,1-3H3,(H,24,27)

InChIKey

CKQLEPSLOXCGEG-UHFFFAOYSA-N

Compound name

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-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]+	442.16176	201.6
[M+Na]+	464.14370	209.4
[M-H]-	440.14720	206.7
[M+NH4]+	459.18830	213.0
[M+K]+	480.11764	202.1
[M+H-H2O]+	424.15174	194.2
[M+HCOO]-	486.15268	208.7
[M+CH3COO]-	500.16833	209.6
[M+Na-2H]-	462.12915	200.1
[M]+	441.15393	207.0
[M]-	441.15503	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.16176

201.6

[M+Na]+

464.14370

209.4

[M-H]-

440.14720

206.7

[M+NH4]+

459.18830

213.0

[M+K]+

480.11764

202.1

[M+H-H2O]+

424.15174

194.2

[M+HCOO]-

486.15268

208.7

[M+CH3COO]-

500.16833

209.6

[M+Na-2H]-

462.12915

200.1

[M]+

441.15393

207.0

[M]-

441.15503

207.0

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

577982-86-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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