PubChemLite - 3-{(z)-[3-(4-fluorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-2-[(2-furylmethyl)amino]-4h-pyrido[1,2-a]pyrimidin-4-one (C24H17FN4O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC2=NC(=C(C(=O)N2C=C1)/C=C\3/C(=O)N(C(=S)S3)CC4=CC=C(C=C4)F)NCC5=CC=CO5

InChI

InChI=1S/C24H17FN4O3S2/c25-16-8-6-15(7-9-16)14-29-23(31)19(34-24(29)33)12-18-21(26-13-17-4-3-11-32-17)27-20-5-1-2-10-28(20)22(18)30/h1-12,26H,13-14H2/b19-12-

InChIKey

BQQOYBRQBXEMSM-UNOMPAQXSA-N

Compound name

(5Z)-3-[(4-fluorophenyl)methyl]-5-[[2-(furan-2-ylmethylamino)-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]+	493.07988	214.6
[M+Na]+	515.06182	227.2
[M-H]-	491.06532	225.4
[M+NH4]+	510.10642	222.4
[M+K]+	531.03576	218.4
[M+H-H2O]+	475.06986	206.4
[M+HCOO]-	537.07080	225.5
[M+CH3COO]-	551.08645	223.5
[M+Na-2H]-	513.04727	210.7
[M]+	492.07205	219.6
[M]-	492.07315	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.07988

214.6

[M+Na]+

515.06182

227.2

[M-H]-

491.06532

225.4

[M+NH4]+

510.10642

222.4

[M+K]+

531.03576

218.4

[M+H-H2O]+

475.06986

206.4

[M+HCOO]-

537.07080

225.5

[M+CH3COO]-

551.08645

223.5

[M+Na-2H]-

513.04727

210.7

[M]+

492.07205

219.6

[M]-

492.07315

219.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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