PubChemLite - 3-[(z)-(3-isobutyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-[(2-phenylethyl)amino]-4h-pyrido[1,2-a]pyrimidin-4-one (C24H24N4O2S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)NCCC4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C24H24N4O2S2/c1-16(2)15-28-23(30)19(32-24(28)31)14-18-21(25-12-11-17-8-4-3-5-9-17)26-20-10-6-7-13-27(20)22(18)29/h3-10,13-14,16,25H,11-12,15H2,1-2H3/b19-14-

InChIKey

STTUNCQCZXGXKW-RGEXLXHISA-N

Compound name

(5Z)-3-(2-methylpropyl)-5-[[4-oxo-2-(2-phenylethylamino)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]+	465.14134	209.5
[M+Na]+	487.12328	218.0
[M-H]-	463.12678	215.8
[M+NH4]+	482.16788	217.5
[M+K]+	503.09722	208.3
[M+H-H2O]+	447.13132	200.8
[M+HCOO]-	509.13226	216.8
[M+CH3COO]-	523.14791	216.7
[M+Na-2H]-	485.10873	205.7
[M]+	464.13351	212.3
[M]-	464.13461	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.14134

209.5

[M+Na]+

487.12328

218.0

[M-H]-

463.12678

215.8

[M+NH4]+

482.16788

217.5

[M+K]+

503.09722

208.3

[M+H-H2O]+

447.13132

200.8

[M+HCOO]-

509.13226

216.8

[M+CH3COO]-

523.14791

216.7

[M+Na-2H]-

485.10873

205.7

[M]+

464.13351

212.3

[M]-

464.13461

212.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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