PubChemLite - 442552-50-3 (C21H24N4O2S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCCCC4)/SC1=S

InChI

InChI=1S/C21H24N4O2S2/c1-14(2)13-25-20(27)16(29-21(25)28)12-15-18(23-9-5-3-6-10-23)22-17-8-4-7-11-24(17)19(15)26/h4,7-8,11-12,14H,3,5-6,9-10,13H2,1-2H3/b16-12-

InChIKey

SQHMKXYAMSNZMV-VBKFSLOCSA-N

Compound name

(5Z)-3-(2-methylpropyl)-5-[(4-oxo-2-piperidin-1-ylpyrido[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]+	429.14134	200.6
[M+Na]+	451.12328	208.5
[M-H]-	427.12678	205.0
[M+NH4]+	446.16788	209.0
[M+K]+	467.09722	200.1
[M+H-H2O]+	411.13132	192.3
[M+HCOO]-	473.13226	202.6
[M+CH3COO]-	487.14791	207.4
[M+Na-2H]-	449.10873	194.1
[M]+	428.13351	199.7
[M]-	428.13461	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.14134

200.6

[M+Na]+

451.12328

208.5

[M-H]-

427.12678

205.0

[M+NH4]+

446.16788

209.0

[M+K]+

467.09722

200.1

[M+H-H2O]+

411.13132

192.3

[M+HCOO]-

473.13226

202.6

[M+CH3COO]-

487.14791

207.4

[M+Na-2H]-

449.10873

194.1

[M]+

428.13351

199.7

[M]-

428.13461

199.7

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

442552-50-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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