PubChemLite - 2-(3,5-dimethyl-1-piperidinyl)-9-methyl-3-[(z)-(3-methyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-4h-pyrido[1,2-a]pyrimidin-4-one (C21H24N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1CC(CN(C1)C2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C\4/C(=O)N(C(=S)S4)C)C

InChI

InChI=1S/C21H24N4O2S2/c1-12-8-13(2)11-24(10-12)18-15(9-16-20(27)23(4)21(28)29-16)19(26)25-7-5-6-14(3)17(25)22-18/h5-7,9,12-13H,8,10-11H2,1-4H3/b16-9-

InChIKey

SZOJRRCUUWFJAR-SXGWCWSVSA-N

Compound name

(5Z)-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-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]+	429.14134	202.8
[M+Na]+	451.12328	213.3
[M-H]-	427.12678	208.0
[M+NH4]+	446.16788	211.9
[M+K]+	467.09722	204.2
[M+H-H2O]+	411.13132	195.0
[M+HCOO]-	473.13226	205.5
[M+CH3COO]-	487.14791	210.4
[M+Na-2H]-	449.10873	194.9
[M]+	428.13351	203.5
[M]-	428.13461	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.14134

202.8

[M+Na]+

451.12328

213.3

[M-H]-

427.12678

208.0

[M+NH4]+

446.16788

211.9

[M+K]+

467.09722

204.2

[M+H-H2O]+

411.13132

195.0

[M+HCOO]-

473.13226

205.5

[M+CH3COO]-

487.14791

210.4

[M+Na-2H]-

449.10873

194.9

[M]+

428.13351

203.5

[M]-

428.13461

203.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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