PubChemLite - 374549-99-2 (C25H24N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1CCN(CC1)C2=C(C(=O)N3C=CC=CC3=N2)/C=C\4/C(=O)N(C(=S)S4)CC5=CC=CC=C5

InChI

InChI=1S/C25H24N4O2S2/c1-17-10-13-27(14-11-17)22-19(23(30)28-12-6-5-9-21(28)26-22)15-20-24(31)29(25(32)33-20)16-18-7-3-2-4-8-18/h2-9,12,15,17H,10-11,13-14,16H2,1H3/b20-15-

InChIKey

MLOBZDQVNFGMEL-HKWRFOASSA-N

Compound name

(5Z)-3-benzyl-5-[[2-(4-methylpiperidin-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]+	477.14134	213.9
[M+Na]+	499.12328	222.7
[M-H]-	475.12678	221.3
[M+NH4]+	494.16788	220.0
[M+K]+	515.09722	212.4
[M+H-H2O]+	459.13132	204.2
[M+HCOO]-	521.13226	217.1
[M+CH3COO]-	535.14791	220.2
[M+Na-2H]-	497.10873	207.9
[M]+	476.13351	212.5
[M]-	476.13461	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.14134

213.9

[M+Na]+

499.12328

222.7

[M-H]-

475.12678

221.3

[M+NH4]+

494.16788

220.0

[M+K]+

515.09722

212.4

[M+H-H2O]+

459.13132

204.2

[M+HCOO]-

521.13226

217.1

[M+CH3COO]-

535.14791

220.2

[M+Na-2H]-

497.10873

207.9

[M]+

476.13351

212.5

[M]-

476.13461

212.5

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

374549-99-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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