PubChemLite - 333345-15-6 (C29H23ClN2O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)OC(=O)C)C(=O)/C(=C\C4=CC=C(O4)C5=CC=CC=C5Cl)/S2)C

InChI

InChI=1S/C29H23ClN2O6S/c1-4-36-28(35)25-16(2)31-29-32(26(25)18-9-11-19(12-10-18)37-17(3)33)27(34)24(39-29)15-20-13-14-23(38-20)21-7-5-6-8-22(21)30/h5-15,26H,4H2,1-3H3/b24-15+

InChIKey

DRPVIOZNYZPZFC-BUVRLJJBSA-N

Compound name

ethyl (2E)-5-(4-acetyloxyphenyl)-2-[[5-(2-chlorophenyl)furan-2-yl]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]+	563.10384	236.1
[M+Na]+	585.08578	247.7
[M-H]-	561.08928	250.6
[M+NH4]+	580.13038	242.7
[M+K]+	601.05972	242.6
[M+H-H2O]+	545.09382	227.9
[M+HCOO]-	607.09476	247.5
[M+CH3COO]-	621.11041	245.2
[M+Na-2H]-	583.07123	229.8
[M]+	562.09601	250.4
[M]-	562.09711	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.10384

236.1

[M+Na]+

585.08578

247.7

[M-H]-

561.08928

250.6

[M+NH4]+

580.13038

242.7

[M+K]+

601.05972

242.6

[M+H-H2O]+

545.09382

227.9

[M+HCOO]-

607.09476

247.5

[M+CH3COO]-

621.11041

245.2

[M+Na-2H]-

583.07123

229.8

[M]+

562.09601

250.4

[M]-

562.09711

250.4

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

333345-15-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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