3-[(z)-(3-cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-[(2-methoxyethyl)amino]-4h-pyrido[1,2-a]pyrimidin-4-one (C21H24N4O3S2)

Structural Information

Molecular Formula

SMILES

COCCNC1=C(C(=O)N2C=CC=CC2=N1)/C=C\3/C(=O)N(C(=S)S3)C4CCCCC4

InChI

InChI=1S/C21H24N4O3S2/c1-28-12-10-22-18-15(19(26)24-11-6-5-9-17(24)23-18)13-16-20(27)25(21(29)30-16)14-7-3-2-4-8-14/h5-6,9,11,13-14,22H,2-4,7-8,10,12H2,1H3/b16-13-

InChIKey

BAKPIHPPIUPQQE-SSZFMOIBSA-N

Compound name

(5Z)-3-cyclohexyl-5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	445.136276	202.3
[M+Na]+	467.118218	209.2
[M-H]-	443.121724	207.6
[M+NH4]+	462.162823	210.9
[M+K]+	483.092158	200.9
[M+H-H2O]+	427.126260	193.9
[M+HCOO]-	489.127201	207.7
[M+CH3COO]-	503.142851	209.1
[M+Na-2H]-	465.103666	198.5
[M]+	444.12845142	202.1
[M]-	444.12954858	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.136276

202.3

[M+Na]+

467.118218

209.2

[M-H]-

443.121724

207.6

[M+NH4]+

462.162823

210.9

[M+K]+

483.092158

200.9

[M+H-H2O]+

427.126260

193.9

[M+HCOO]-

489.127201

207.7

[M+CH3COO]-

503.142851

209.1

[M+Na-2H]-

465.103666

198.5

[M]+

444.12845142

202.1

[M]-

444.12954858

202.1

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

3-[(z)-(3-cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-[(2-methoxyethyl)amino]-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe