PubChemLite - 373613-05-9 (C20H22N4O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H22N4O2S2/c1-3-23-19(26)15(28-20(23)27)12-14-17(22-10-7-13(2)8-11-22)21-16-6-4-5-9-24(16)18(14)25/h4-6,9,12-13H,3,7-8,10-11H2,1-2H3/b15-12-

InChIKey

CECYUMHLQDFFEV-QINSGFPZSA-N

Compound name

(5Z)-3-ethyl-5-[[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]+	415.12568	198.1
[M+Na]+	437.10762	207.6
[M-H]-	413.11112	202.9
[M+NH4]+	432.15222	207.3
[M+K]+	453.08156	198.7
[M+H-H2O]+	397.11566	189.9
[M+HCOO]-	459.11660	201.3
[M+CH3COO]-	473.13225	205.6
[M+Na-2H]-	435.09307	191.9
[M]+	414.11785	197.7
[M]-	414.11895	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.12568

198.1

[M+Na]+

437.10762

207.6

[M-H]-

413.11112

202.9

[M+NH4]+

432.15222

207.3

[M+K]+

453.08156

198.7

[M+H-H2O]+

397.11566

189.9

[M+HCOO]-

459.11660

201.3

[M+CH3COO]-

473.13225

205.6

[M+Na-2H]-

435.09307

191.9

[M]+

414.11785

197.7

[M]-

414.11895

197.7

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

373613-05-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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