PubChemLite - 361994-10-7 (C21H24N4O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

CXUZIRAPCCSYHX-VBKFSLOCSA-N

Compound name

(5Z)-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-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	201.1
[M+Na]+	451.12328	209.7
[M-H]-	427.12678	205.8
[M+NH4]+	446.16788	209.7
[M+K]+	467.09722	201.3
[M+H-H2O]+	411.13132	193.1
[M+HCOO]-	473.13226	203.0
[M+CH3COO]-	487.14791	208.2
[M+Na-2H]-	449.10873	193.9
[M]+	428.13351	200.6
[M]-	428.13461	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.14134

201.1

[M+Na]+

451.12328

209.7

[M-H]-

427.12678

205.8

[M+NH4]+

446.16788

209.7

[M+K]+

467.09722

201.3

[M+H-H2O]+

411.13132

193.1

[M+HCOO]-

473.13226

203.0

[M+CH3COO]-

487.14791

208.2

[M+Na-2H]-

449.10873

193.9

[M]+

428.13351

200.6

[M]-

428.13461

200.6

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

361994-10-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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