PubChemLite - 2-{[3-(4-chlorophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-n-(2-fluorophenyl)acetamide (C24H19ClFN3O2S2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC(=O)NC5=CC=CC=C5F

InChI

InChI=1S/C24H19ClFN3O2S2/c25-14-9-11-15(12-10-14)29-23(31)21-16-5-1-4-8-19(16)33-22(21)28-24(29)32-13-20(30)27-18-7-3-2-6-17(18)26/h2-3,6-7,9-12H,1,4-5,8,13H2,(H,27,30)

InChIKey

DVQVTFMESWERGY-UHFFFAOYSA-N

Compound name

2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-fluorophenyl)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]+	500.06638	209.5
[M+Na]+	522.04832	220.3
[M-H]-	498.05182	217.0
[M+NH4]+	517.09292	219.4
[M+K]+	538.02226	210.8
[M+H-H2O]+	482.05636	201.2
[M+HCOO]-	544.05730	213.6
[M+CH3COO]-	558.07295	217.5
[M+Na-2H]-	520.03377	209.4
[M]+	499.05855	215.2
[M]-	499.05965	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.06638

209.5

[M+Na]+

522.04832

220.3

[M-H]-

498.05182

217.0

[M+NH4]+

517.09292

219.4

[M+K]+

538.02226

210.8

[M+H-H2O]+

482.05636

201.2

[M+HCOO]-

544.05730

213.6

[M+CH3COO]-

558.07295

217.5

[M+Na-2H]-

520.03377

209.4

[M]+

499.05855

215.2

[M]-

499.05965

215.2

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

2-{[3-(4-chlorophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-n-(2-fluorophenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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