PubChemLite - 617697-17-3 (C22H18Cl2N2O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC(=C(C=C3)Cl)Cl)/SC2=N1)C4=CC=CS4)C(=O)OCCOC

InChI

InChI=1S/C22H18Cl2N2O4S2/c1-12-18(21(28)30-8-7-29-2)19(16-4-3-9-31-16)26-20(27)17(32-22(26)25-12)11-13-5-6-14(23)15(24)10-13/h3-6,9-11,19H,7-8H2,1-2H3/b17-11+

InChIKey

VYGQZBMHPQACPK-GZTJUZNOSA-N

Compound name

2-methoxyethyl (2E)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-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]+	509.01578	216.6
[M+Na]+	530.99772	230.3
[M-H]-	507.00122	226.7
[M+NH4]+	526.04232	228.7
[M+K]+	546.97166	222.5
[M+H-H2O]+	491.00576	211.5
[M+HCOO]-	553.00670	220.8
[M+CH3COO]-	567.02235	226.5
[M+Na-2H]-	528.98317	211.1
[M]+	508.00795	230.9
[M]-	508.00905	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.01578

216.6

[M+Na]+

530.99772

230.3

[M-H]-

507.00122

226.7

[M+NH4]+

526.04232

228.7

[M+K]+

546.97166

222.5

[M+H-H2O]+

491.00576

211.5

[M+HCOO]-

553.00670

220.8

[M+CH3COO]-

567.02235

226.5

[M+Na-2H]-

528.98317

211.1

[M]+

508.00795

230.9

[M]-

508.00905

230.9

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

617697-17-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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