PubChemLite - 2-{[3-(4-chlorophenyl)-4-oxo-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-n,n-diethylacetamide (C21H22ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)CSC1=NC2=C(C3=C(S2)CCC3)C(=O)N1C4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H22ClN3O2S2/c1-3-24(4-2)17(26)12-28-21-23-19-18(15-6-5-7-16(15)29-19)20(27)25(21)14-10-8-13(22)9-11-14/h8-11H,3-7,12H2,1-2H3

InChIKey

RXNAPVNLPBVQGS-UHFFFAOYSA-N

Compound name

2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N,N-diethylacetamide

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]+	448.09148	205.0
[M+Na]+	470.07342	216.1
[M-H]-	446.07692	213.2
[M+NH4]+	465.11802	220.1
[M+K]+	486.04736	209.5
[M+H-H2O]+	430.08146	199.5
[M+HCOO]-	492.08240	212.2
[M+CH3COO]-	506.09805	215.0
[M+Na-2H]-	468.05887	201.8
[M]+	447.08365	216.1
[M]-	447.08475	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.09148

205.0

[M+Na]+

470.07342

216.1

[M-H]-

446.07692

213.2

[M+NH4]+

465.11802

220.1

[M+K]+

486.04736

209.5

[M+H-H2O]+

430.08146

199.5

[M+HCOO]-

492.08240

212.2

[M+CH3COO]-

506.09805

215.0

[M+Na-2H]-

468.05887

201.8

[M]+

447.08365

216.1

[M]-

447.08475

216.1

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-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-n,n-diethylacetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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