PubChemLite - 489444-85-1 (C26H27N5O2S2)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)C2=C(C(=O)N3C=C(C=CC3=N2)C)/C=C\4/C(=O)N(C(=S)S4)CC5=CC=CC=C5

InChI

InChI=1S/C26H27N5O2S2/c1-3-28-11-13-29(14-12-28)23-20(24(32)30-16-18(2)9-10-22(30)27-23)15-21-25(33)31(26(34)35-21)17-19-7-5-4-6-8-19/h4-10,15-16H,3,11-14,17H2,1-2H3/b21-15-

InChIKey

FSZUTJGPBQXVLU-QNGOZBTKSA-N

Compound name

(5Z)-3-benzyl-5-[[2-(4-ethylpiperazin-1-yl)-7-methyl-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]+	506.16788	222.1
[M+Na]+	528.14982	231.2
[M-H]-	504.15332	228.4
[M+NH4]+	523.19442	225.9
[M+K]+	544.12376	220.4
[M+H-H2O]+	488.15786	212.0
[M+HCOO]-	550.15880	223.6
[M+CH3COO]-	564.17445	227.5
[M+Na-2H]-	526.13527	214.9
[M]+	505.16005	221.8
[M]-	505.16115	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.16788

222.1

[M+Na]+

528.14982

231.2

[M-H]-

504.15332

228.4

[M+NH4]+

523.19442

225.9

[M+K]+

544.12376

220.4

[M+H-H2O]+

488.15786

212.0

[M+HCOO]-

550.15880

223.6

[M+CH3COO]-

564.17445

227.5

[M+Na-2H]-

526.13527

214.9

[M]+

505.16005

221.8

[M]-

505.16115

221.8

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

489444-85-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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