PubChemLite - 381710-63-0 (C21H24N4O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)/C(=C/C2=C(N=C3C=CC(=CN3C2=O)C)N4CCC(CC4)C)/SC1=S

InChI

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

InChIKey

ITLBZBPALLCXQT-WJDWOHSUSA-N

Compound name

(5Z)-3-ethyl-5-[[7-methyl-2-(4-methylpiperidin-1-yl)-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]+	429.14134	202.4
[M+Na]+	451.12328	212.2
[M-H]-	427.12678	207.3
[M+NH4]+	446.16788	211.3
[M+K]+	467.09722	203.1
[M+H-H2O]+	411.13132	194.3
[M+HCOO]-	473.13226	205.2
[M+CH3COO]-	487.14791	209.8
[M+Na-2H]-	449.10873	195.2
[M]+	428.13351	202.7
[M]-	428.13461	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.14134

202.4

[M+Na]+

451.12328

212.2

[M-H]-

427.12678

207.3

[M+NH4]+

446.16788

211.3

[M+K]+

467.09722

203.1

[M+H-H2O]+

411.13132

194.3

[M+HCOO]-

473.13226

205.2

[M+CH3COO]-

487.14791

209.8

[M+Na-2H]-

449.10873

195.2

[M]+

428.13351

202.7

[M]-

428.13461

202.7

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

381710-63-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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