PubChemLite - 333345-17-8 (C29H22Cl2N2O6S)

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=C(C=C(C=C5)Cl)Cl)/S2)C

InChI

InChI=1S/C29H22Cl2N2O6S/c1-4-37-28(36)25-15(2)32-29-33(26(25)17-5-8-19(9-6-17)38-16(3)34)27(35)24(40-29)14-20-10-12-23(39-20)21-11-7-18(30)13-22(21)31/h5-14,26H,4H2,1-3H3/b24-14+

InChIKey

JUBYAPZZQSJNBV-ZVHZXABRSA-N

Compound name

ethyl (2E)-5-(4-acetyloxyphenyl)-2-[[5-(2,4-dichlorophenyl)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]+	597.06484	241.1
[M+Na]+	619.04678	253.6
[M-H]-	595.05028	255.3
[M+NH4]+	614.09138	247.3
[M+K]+	635.02072	248.2
[M+H-H2O]+	579.05482	233.5
[M+HCOO]-	641.05576	247.5
[M+CH3COO]-	655.07141	249.8
[M+Na-2H]-	617.03223	233.7
[M]+	596.05701	257.2
[M]-	596.05811	257.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.06484

241.1

[M+Na]+

619.04678

253.6

[M-H]-

595.05028

255.3

[M+NH4]+

614.09138

247.3

[M+K]+

635.02072

248.2

[M+H-H2O]+

579.05482

233.5

[M+HCOO]-

641.05576

247.5

[M+CH3COO]-

655.07141

249.8

[M+Na-2H]-

617.03223

233.7

[M]+

596.05701

257.2

[M]-

596.05811

257.2

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

333345-17-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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