PubChemLite - 3-{(z)-[4-oxo-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-2-(propylamino)-4h-pyrido[1,2-a]pyrimidin-4-one (C23H22N4O2S2)

Structural Information

Molecular Formula

SMILES

CCCNC1=C(C(=O)N2C=CC=CC2=N1)/C=C\3/C(=O)N(C(=S)S3)CCC4=CC=CC=C4

InChI

InChI=1S/C23H22N4O2S2/c1-2-12-24-20-17(21(28)26-13-7-6-10-19(26)25-20)15-18-22(29)27(23(30)31-18)14-11-16-8-4-3-5-9-16/h3-10,13,15,24H,2,11-12,14H2,1H3/b18-15-

InChIKey

NCCSFIMHJPBIBS-SDXDJHTJSA-N

Compound name

(5Z)-5-[[4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-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]+	451.12568	205.8
[M+Na]+	473.10762	215.2
[M-H]-	449.11112	212.2
[M+NH4]+	468.15222	214.5
[M+K]+	489.08156	205.1
[M+H-H2O]+	433.11566	197.0
[M+HCOO]-	495.11660	214.5
[M+CH3COO]-	509.13225	213.6
[M+Na-2H]-	471.09307	203.2
[M]+	450.11785	208.8
[M]-	450.11895	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.12568

205.8

[M+Na]+

473.10762

215.2

[M-H]-

449.11112

212.2

[M+NH4]+

468.15222

214.5

[M+K]+

489.08156

205.1

[M+H-H2O]+

433.11566

197.0

[M+HCOO]-

495.11660

214.5

[M+CH3COO]-

509.13225

213.6

[M+Na-2H]-

471.09307

203.2

[M]+

450.11785

208.8

[M]-

450.11895

208.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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