CID 54683369

Schembl14129786

Structural Information

Molecular Formula
C20H19N3O3S
SMILES
C1CN(C(=O)C2=C(C(=O)C(=CN21)C3=NC=CS3)O)CCCC4=CC=CC=C4
InChI
InChI=1S/C20H19N3O3S/c24-17-15(19-21-8-12-27-19)13-23-11-10-22(20(26)16(23)18(17)25)9-4-7-14-5-2-1-3-6-14/h1-3,5-6,8,12-13,25H,4,7,9-11H2
InChIKey
SOBRPXVBXCPMDG-UHFFFAOYSA-N
Compound name
9-hydroxy-2-(3-phenylpropyl)-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

381.11472 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.12200 189.5
[M+Na]+ 404.10394 198.8
[M-H]- 380.10744 195.4
[M+NH4]+ 399.14854 200.0
[M+K]+ 420.07788 191.5
[M+H-H2O]+ 364.11198 180.1
[M+HCOO]- 426.11292 201.6
[M+CH3COO]- 440.12857 198.7
[M+Na-2H]- 402.08939 188.6
[M]+ 381.11417 191.7
[M]- 381.11527 191.7
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

patents stripe