PubChemLite - 324565-99-3 (C23H17Cl3N2O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3Cl)C(=O)/C(=C\C4=CC(=C(C=C4)Cl)Cl)/S2)C

InChI

InChI=1S/C23H17Cl3N2O3S/c1-3-31-22(30)19-12(2)27-23-28(20(19)14-6-4-5-7-15(14)24)21(29)18(32-23)11-13-8-9-16(25)17(26)10-13/h4-11,20H,3H2,1-2H3/b18-11+

InChIKey

PRWMFUOOXYTBFI-WOJGMQOQSA-N

Compound name

ethyl (2E)-5-(2-chlorophenyl)-2-[(3,4-dichlorophenyl)methylidene]-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]+	507.00981	213.4
[M+Na]+	528.99175	226.3
[M-H]-	504.99525	221.2
[M+NH4]+	524.03635	223.3
[M+K]+	544.96569	217.9
[M+H-H2O]+	488.99979	205.9
[M+HCOO]-	551.00073	214.0
[M+CH3COO]-	565.01638	222.1
[M+Na-2H]-	526.97720	208.3
[M]+	506.00198	223.9
[M]-	506.00308	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.00981

213.4

[M+Na]+

528.99175

226.3

[M-H]-

504.99525

221.2

[M+NH4]+

524.03635

223.3

[M+K]+

544.96569

217.9

[M+H-H2O]+

488.99979

205.9

[M+HCOO]-

551.00073

214.0

[M+CH3COO]-

565.01638

222.1

[M+Na-2H]-

526.97720

208.3

[M]+

506.00198

223.9

[M]-

506.00308

223.9

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

324565-99-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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