PubChemLite - 2-methoxyethyl (2z)-7-methyl-2-(4-nitrobenzylidene)-3-oxo-5-(2-thienyl)-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (C22H19N3O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/SC2=N1)C4=CC=CS4)C(=O)OCCOC

InChI

InChI=1S/C22H19N3O6S2/c1-13-18(21(27)31-10-9-30-2)19(16-4-3-11-32-16)24-20(26)17(33-22(24)23-13)12-14-5-7-15(8-6-14)25(28)29/h3-8,11-12,19H,9-10H2,1-2H3/b17-12-

InChIKey

FATSXZUIXGYWCF-ATVHPVEESA-N

Compound name

2-methoxyethyl (2Z)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-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]+	486.07881	215.1
[M+Na]+	508.06075	223.4
[M-H]-	484.06425	224.8
[M+NH4]+	503.10535	224.3
[M+K]+	524.03469	213.3
[M+H-H2O]+	468.06879	211.9
[M+HCOO]-	530.06973	228.8
[M+CH3COO]-	544.08538	225.6
[M+Na-2H]-	506.04620	214.8
[M]+	485.07098	222.6
[M]-	485.07208	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.07881

215.1

[M+Na]+

508.06075

223.4

[M-H]-

484.06425

224.8

[M+NH4]+

503.10535

224.3

[M+K]+

524.03469

213.3

[M+H-H2O]+

468.06879

211.9

[M+HCOO]-

530.06973

228.8

[M+CH3COO]-

544.08538

225.6

[M+Na-2H]-

506.04620

214.8

[M]+

485.07098

222.6

[M]-

485.07208

222.6

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

2-methoxyethyl (2z)-7-methyl-2-(4-nitrobenzylidene)-3-oxo-5-(2-thienyl)-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