PubChemLite - 2-[(2-furylmethyl)amino]-3-[(z)-(4-oxo-3-propyl-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-4h-pyrido[1,2-a]pyrimidin-4-one (C20H18N4O3S2)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)NCC4=CC=CO4)/SC1=S

InChI

InChI=1S/C20H18N4O3S2/c1-2-8-24-19(26)15(29-20(24)28)11-14-17(21-12-13-6-5-10-27-13)22-16-7-3-4-9-23(16)18(14)25/h3-7,9-11,21H,2,8,12H2,1H3/b15-11-

InChIKey

HLUYVOOWZPUTLO-PTNGSMBKSA-N

Compound name

(5Z)-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-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]+	427.08931	199.7
[M+Na]+	449.07125	211.8
[M-H]-	425.07475	208.6
[M+NH4]+	444.11585	210.5
[M+K]+	465.04519	204.5
[M+H-H2O]+	409.07929	193.2
[M+HCOO]-	471.08023	211.4
[M+CH3COO]-	485.09588	209.7
[M+Na-2H]-	447.05670	196.5
[M]+	426.08148	206.2
[M]-	426.08258	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.08931

199.7

[M+Na]+

449.07125

211.8

[M-H]-

425.07475

208.6

[M+NH4]+

444.11585

210.5

[M+K]+

465.04519

204.5

[M+H-H2O]+

409.07929

193.2

[M+HCOO]-

471.08023

211.4

[M+CH3COO]-

485.09588

209.7

[M+Na-2H]-

447.05670

196.5

[M]+

426.08148

206.2

[M]-

426.08258

206.2

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

2-[(2-furylmethyl)amino]-3-[(z)-(4-oxo-3-propyl-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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