PubChemLite - 624726-73-4 (C27H25ClN2O6S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)/C=C/2\C(=O)N3C(C(=C(N=C3S2)C)C(=O)OCC)C4=CC=CC=C4Cl)OC(=O)C

InChI

InChI=1S/C27H25ClN2O6S/c1-5-34-21-13-17(11-12-20(21)36-16(4)31)14-22-25(32)30-24(18-9-7-8-10-19(18)28)23(26(33)35-6-2)15(3)29-27(30)37-22/h7-14,24H,5-6H2,1-4H3/b22-14+

InChIKey

WLRCCXSXFYTKCW-HYARGMPZSA-N

Compound name

ethyl (2E)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(2-chlorophenyl)-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]+	541.11948	227.4
[M+Na]+	563.10142	237.5
[M-H]-	539.10492	236.8
[M+NH4]+	558.14602	234.6
[M+K]+	579.07536	231.3
[M+H-H2O]+	523.10946	218.4
[M+HCOO]-	585.11040	236.7
[M+CH3COO]-	599.12605	245.3
[M+Na-2H]-	561.08687	222.2
[M]+	540.11165	240.8
[M]-	540.11275	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.11948

227.4

[M+Na]+

563.10142

237.5

[M-H]-

539.10492

236.8

[M+NH4]+

558.14602

234.6

[M+K]+

579.07536

231.3

[M+H-H2O]+

523.10946

218.4

[M+HCOO]-

585.11040

236.7

[M+CH3COO]-

599.12605

245.3

[M+Na-2H]-

561.08687

222.2

[M]+

540.11165

240.8

[M]-

540.11275

240.8

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

624726-73-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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