PubChemLite - 2-[(2-furylmethyl)amino]-3-{(z)-[4-oxo-3-(tetrahydro-2-furanylmethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4h-pyrido[1,2-a]pyrimidin-4-one (C22H20N4O4S2)

Structural Information

Molecular Formula

SMILES

C1CC(OC1)CN2C(=O)/C(=C/C3=C(N=C4C=CC=CN4C3=O)NCC5=CC=CO5)/SC2=S

InChI

InChI=1S/C22H20N4O4S2/c27-20-16(11-17-21(28)26(22(31)32-17)13-15-6-4-10-30-15)19(23-12-14-5-3-9-29-14)24-18-7-1-2-8-25(18)20/h1-3,5,7-9,11,15,23H,4,6,10,12-13H2/b17-11-

InChIKey

KKPXFBIRBBVHIA-BOPFTXTBSA-N

Compound name

(5Z)-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-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]+	469.09988	208.2
[M+Na]+	491.08182	219.1
[M-H]-	467.08532	221.1
[M+NH4]+	486.12642	217.7
[M+K]+	507.05576	214.4
[M+H-H2O]+	451.08986	203.8
[M+HCOO]-	513.09080	219.0
[M+CH3COO]-	527.10645	217.9
[M+Na-2H]-	489.06727	202.3
[M]+	468.09205	213.7
[M]-	468.09315	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.09988

208.2

[M+Na]+

491.08182

219.1

[M-H]-

467.08532

221.1

[M+NH4]+

486.12642

217.7

[M+K]+

507.05576

214.4

[M+H-H2O]+

451.08986

203.8

[M+HCOO]-

513.09080

219.0

[M+CH3COO]-

527.10645

217.9

[M+Na-2H]-

489.06727

202.3

[M]+

468.09205

213.7

[M]-

468.09315

213.7

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-(tetrahydro-2-furanylmethyl)-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

Patent stripe