PubChemLite - 2-(4-benzyl-1-piperazinyl)-3-[(z)-(3-isopropyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-4h-pyrido[1,2-a]pyrimidin-4-one (C26H27N5O2S2)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCN(CC4)CC5=CC=CC=C5)/SC1=S

InChI

InChI=1S/C26H27N5O2S2/c1-18(2)31-25(33)21(35-26(31)34)16-20-23(27-22-10-6-7-11-30(22)24(20)32)29-14-12-28(13-15-29)17-19-8-4-3-5-9-19/h3-11,16,18H,12-15,17H2,1-2H3/b21-16-

InChIKey

JPCIAZOJXHMLSI-PGMHBOJBSA-N

Compound name

(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-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]+	506.16788	220.1
[M+Na]+	528.14982	227.9
[M-H]-	504.15332	226.1
[M+NH4]+	523.19442	223.6
[M+K]+	544.12376	217.8
[M+H-H2O]+	488.15786	210.1
[M+HCOO]-	550.15880	220.7
[M+CH3COO]-	564.17445	225.2
[M+Na-2H]-	526.13527	213.0
[M]+	505.16005	218.9
[M]-	505.16115	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.16788

220.1

[M+Na]+

528.14982

227.9

[M-H]-

504.15332

226.1

[M+NH4]+

523.19442

223.6

[M+K]+

544.12376

217.8

[M+H-H2O]+

488.15786

210.1

[M+HCOO]-

550.15880

220.7

[M+CH3COO]-

564.17445

225.2

[M+Na-2H]-

526.13527

213.0

[M]+

505.16005

218.9

[M]-

505.16115

218.9

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

2-(4-benzyl-1-piperazinyl)-3-[(z)-(3-isopropyl-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

Patent stripe