PubChemLite - Ethyl (2e)-5-[4-(methoxycarbonyl)phenyl]-7-methyl-2-(2-nitrobenzylidene)-3-oxo-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (C25H21N3O7S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)C(=O)OC)C(=O)/C(=C\C4=CC=CC=C4[N+](=O)[O-])/S2)C

InChI

InChI=1S/C25H21N3O7S/c1-4-35-24(31)20-14(2)26-25-27(21(20)15-9-11-16(12-10-15)23(30)34-3)22(29)19(36-25)13-17-7-5-6-8-18(17)28(32)33/h5-13,21H,4H2,1-3H3/b19-13+

InChIKey

SCPNQIVSYINRIW-CPNJWEJPSA-N

Compound name

ethyl (2E)-5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-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]+	508.11730	220.4
[M+Na]+	530.09924	226.6
[M-H]-	506.10274	229.4
[M+NH4]+	525.14384	225.9
[M+K]+	546.07318	217.6
[M+H-H2O]+	490.10728	214.6
[M+HCOO]-	552.10822	235.0
[M+CH3COO]-	566.12387	233.8
[M+Na-2H]-	528.08469	220.1
[M]+	507.10947	226.2
[M]-	507.11057	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.11730

220.4

[M+Na]+

530.09924

226.6

[M-H]-

506.10274

229.4

[M+NH4]+

525.14384

225.9

[M+K]+

546.07318

217.6

[M+H-H2O]+

490.10728

214.6

[M+HCOO]-

552.10822

235.0

[M+CH3COO]-

566.12387

233.8

[M+Na-2H]-

528.08469

220.1

[M]+

507.10947

226.2

[M]-

507.11057

226.2

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

Ethyl (2e)-5-[4-(methoxycarbonyl)phenyl]-7-methyl-2-(2-nitrobenzylidene)-3-oxo-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe