PubChemLite - 3-[(z)-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-2-(propylamino)-4h-pyrido[1,2-a]pyrimidin-4-one (C18H20N4O2S2)

Structural Information

Molecular Formula

SMILES

CCCNC1=C(C(=O)N2C=CC=C(C2=N1)C)/C=C\3/C(=O)N(C(=S)S3)CC

InChI

InChI=1S/C18H20N4O2S2/c1-4-8-19-14-12(10-13-17(24)21(5-2)18(25)26-13)16(23)22-9-6-7-11(3)15(22)20-14/h6-7,9-10,19H,4-5,8H2,1-3H3/b13-10-

InChIKey

WOTVTWKKGNAMHB-RAXLEYEMSA-N

Compound name

(5Z)-3-ethyl-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[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]+	389.11006	189.8
[M+Na]+	411.09200	200.6
[M-H]-	387.09550	193.7
[M+NH4]+	406.13660	201.8
[M+K]+	427.06594	191.9
[M+H-H2O]+	371.10004	182.7
[M+HCOO]-	433.10098	198.3
[M+CH3COO]-	447.11663	221.7
[M+Na-2H]-	409.07745	186.2
[M]+	388.10223	194.0
[M]-	388.10333	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.11006

189.8

[M+Na]+

411.09200

200.6

[M-H]-

387.09550

193.7

[M+NH4]+

406.13660

201.8

[M+K]+

427.06594

191.9

[M+H-H2O]+

371.10004

182.7

[M+HCOO]-

433.10098

198.3

[M+CH3COO]-

447.11663

221.7

[M+Na-2H]-

409.07745

186.2

[M]+

388.10223

194.0

[M]-

388.10333

194.0

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

3-[(z)-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-2-(propylamino)-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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