CID 1387799

3-[(e)-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(4-ethyl-1-piperazinyl)-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

Molecular Formula
C21H25N5O2S2
SMILES
CCN1CCN(CC1)C2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C/4\C(=O)N(C(=S)S4)CC
InChI
InChI=1S/C21H25N5O2S2/c1-4-23-9-11-24(12-10-23)18-15(13-16-20(28)25(5-2)21(29)30-16)19(27)26-8-6-7-14(3)17(26)22-18/h6-8,13H,4-5,9-12H2,1-3H3/b16-13+
InChIKey
YFPKYYLWFFKOFW-DTQAZKPQSA-N
Compound name
(5E)-3-ethyl-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.14496 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.15224 206.7
[M+Na]+ 466.13418 216.5
[M-H]- 442.13768 210.3
[M+NH4]+ 461.17878 213.6
[M+K]+ 482.10812 207.1
[M+H-H2O]+ 426.14222 198.2
[M+HCOO]- 488.14316 208.3
[M+CH3COO]- 502.15881 213.3
[M+Na-2H]- 464.11963 199.2
[M]+ 443.14441 207.4
[M]- 443.14551 207.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.