PubChemLite - 2-[4-(2-hydroxyethyl)-1-piperazinyl]-3-{(z)-[3-(2-methoxyethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4h-pyrido[1,2-a]pyrimidin-4-one (C21H25N5O4S2)

Structural Information

Molecular Formula

SMILES

COCCN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCN(CC4)CCO)/SC1=S

InChI

InChI=1S/C21H25N5O4S2/c1-30-13-11-26-20(29)16(32-21(26)31)14-15-18(24-8-6-23(7-9-24)10-12-27)22-17-4-2-3-5-25(17)19(15)28/h2-5,14,27H,6-13H2,1H3/b16-14-

InChIKey

MAZGSJHGXNWINK-PEZBUJJGSA-N

Compound name

(5Z)-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-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]+	476.14208	210.2
[M+Na]+	498.12402	217.9
[M-H]-	474.12752	212.1
[M+NH4]+	493.16862	214.6
[M+K]+	514.09796	209.2
[M+H-H2O]+	458.13206	201.8
[M+HCOO]-	520.13300	210.9
[M+CH3COO]-	534.14865	215.5
[M+Na-2H]-	496.10947	204.3
[M]+	475.13425	211.5
[M]-	475.13535	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.14208

210.2

[M+Na]+

498.12402

217.9

[M-H]-

474.12752

212.1

[M+NH4]+

493.16862

214.6

[M+K]+

514.09796

209.2

[M+H-H2O]+

458.13206

201.8

[M+HCOO]-

520.13300

210.9

[M+CH3COO]-

534.14865

215.5

[M+Na-2H]-

496.10947

204.3

[M]+

475.13425

211.5

[M]-

475.13535

211.5

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

2-[4-(2-hydroxyethyl)-1-piperazinyl]-3-{(z)-[3-(2-methoxyethyl)-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