PubChemLite - Ethyl (2e)-2-(2-chloro-6-fluorobenzylidene)-5-(4-chlorophenyl)-7-methyl-3-oxo-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (C23H17Cl2FN2O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)Cl)C(=O)/C(=C\C4=C(C=CC=C4Cl)F)/S2)C

InChI

InChI=1S/C23H17Cl2FN2O3S/c1-3-31-22(30)19-12(2)27-23-28(20(19)13-7-9-14(24)10-8-13)21(29)18(32-23)11-15-16(25)5-4-6-17(15)26/h4-11,20H,3H2,1-2H3/b18-11+

InChIKey

PVASRHSLXRHXLP-WOJGMQOQSA-N

Compound name

ethyl (2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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]+	491.03938	211.1
[M+Na]+	513.02132	224.6
[M-H]-	489.02482	219.0
[M+NH4]+	508.06592	221.5
[M+K]+	528.99526	215.5
[M+H-H2O]+	473.02936	202.3
[M+HCOO]-	535.03030	216.1
[M+CH3COO]-	549.04595	220.5
[M+Na-2H]-	511.00677	206.4
[M]+	490.03155	220.8
[M]-	490.03265	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.03938

211.1

[M+Na]+

513.02132

224.6

[M-H]-

489.02482

219.0

[M+NH4]+

508.06592

221.5

[M+K]+

528.99526

215.5

[M+H-H2O]+

473.02936

202.3

[M+HCOO]-

535.03030

216.1

[M+CH3COO]-

549.04595

220.5

[M+Na-2H]-

511.00677

206.4

[M]+

490.03155

220.8

[M]-

490.03265

220.8

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

Ethyl (2e)-2-(2-chloro-6-fluorobenzylidene)-5-(4-chlorophenyl)-7-methyl-3-oxo-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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