PubChemLite - 477734-62-6 (C18H19N5O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CN2C(=NC(=C(C2=O)/C=C\3/C(=O)NC(=S)S3)N4CCN(CC4)C)C=C1

InChI

InChI=1S/C18H19N5O2S2/c1-11-3-4-14-19-15(22-7-5-21(2)6-8-22)12(17(25)23(14)10-11)9-13-16(24)20-18(26)27-13/h3-4,9-10H,5-8H2,1-2H3,(H,20,24,26)/b13-9-

InChIKey

BMQATAJIOYXADH-LCYFTJDESA-N

Compound name

(5Z)-5-[[7-methyl-2-(4-methylpiperazin-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]+	402.10530	194.3
[M+Na]+	424.08724	204.5
[M-H]-	400.09074	196.9
[M+NH4]+	419.13184	202.2
[M+K]+	440.06118	194.9
[M+H-H2O]+	384.09528	186.6
[M+HCOO]-	446.09622	195.6
[M+CH3COO]-	460.11187	201.4
[M+Na-2H]-	422.07269	188.6
[M]+	401.09747	192.2
[M]-	401.09857	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.10530

194.3

[M+Na]+

424.08724

204.5

[M-H]-

400.09074

196.9

[M+NH4]+

419.13184

202.2

[M+K]+

440.06118

194.9

[M+H-H2O]+

384.09528

186.6

[M+HCOO]-

446.09622

195.6

[M+CH3COO]-

460.11187

201.4

[M+Na-2H]-

422.07269

188.6

[M]+

401.09747

192.2

[M]-

401.09857

192.2

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

477734-62-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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