PubChemLite - 477735-31-2 (C22H27N5O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCN(CC4)C)/SC1=S

InChI

InChI=1S/C22H27N5O2S2/c1-3-4-6-10-27-21(29)17(31-22(27)30)15-16-19(25-13-11-24(2)12-14-25)23-18-8-5-7-9-26(18)20(16)28/h5,7-9,15H,3-4,6,10-14H2,1-2H3/b17-15-

InChIKey

SHWVMMTXZZENGT-ICFOKQHNSA-N

Compound name

(5Z)-5-[[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-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]+	458.16788	209.5
[M+Na]+	480.14982	218.2
[M-H]-	456.15332	212.6
[M+NH4]+	475.19442	215.7
[M+K]+	496.12376	208.6
[M+H-H2O]+	440.15786	200.5
[M+HCOO]-	502.15880	210.9
[M+CH3COO]-	516.17445	215.5
[M+Na-2H]-	478.13527	202.3
[M]+	457.16005	210.1
[M]-	457.16115	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.16788

209.5

[M+Na]+

480.14982

218.2

[M-H]-

456.15332

212.6

[M+NH4]+

475.19442

215.7

[M+K]+

496.12376

208.6

[M+H-H2O]+

440.15786

200.5

[M+HCOO]-

502.15880

210.9

[M+CH3COO]-

516.17445

215.5

[M+Na-2H]-

478.13527

202.3

[M]+

457.16005

210.1

[M]-

457.16115

210.1

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

477735-31-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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