PubChemLite - 324568-15-2 (C28H26N2O6S)

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(C=C4)OCC=C)/S2)C

InChI

InChI=1S/C28H26N2O6S/c1-5-15-35-21-11-7-19(8-12-21)16-23-26(32)30-25(20-9-13-22(14-10-20)36-18(4)31)24(27(33)34-6-2)17(3)29-28(30)37-23/h5,7-14,16,25H,1,6,15H2,2-4H3/b23-16+

InChIKey

HGKLFARFUYLSEZ-XQNSMLJCSA-N

Compound name

ethyl (2E)-5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-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]+	519.15848	226.1
[M+Na]+	541.14042	234.5
[M-H]-	517.14392	234.9
[M+NH4]+	536.18502	232.7
[M+K]+	557.11436	228.4
[M+H-H2O]+	501.14846	216.1
[M+HCOO]-	563.14940	239.6
[M+CH3COO]-	577.16505	243.0
[M+Na-2H]-	539.12587	221.2
[M]+	518.15065	236.2
[M]-	518.15175	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.15848

226.1

[M+Na]+

541.14042

234.5

[M-H]-

517.14392

234.9

[M+NH4]+

536.18502

232.7

[M+K]+

557.11436

228.4

[M+H-H2O]+

501.14846

216.1

[M+HCOO]-

563.14940

239.6

[M+CH3COO]-

577.16505

243.0

[M+Na-2H]-

539.12587

221.2

[M]+

518.15065

236.2

[M]-

518.15175

236.2

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

324568-15-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe