CID 54683383

Schembl14129898

Structural Information

Molecular Formula
C20H18ClN3O3S
SMILES
C1CN(C(=O)C2=C(C(=O)C(=CN21)C3=NC=CS3)O)CCCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H18ClN3O3S/c21-14-5-3-13(4-6-14)2-1-8-23-9-10-24-12-15(19-22-7-11-28-19)17(25)18(26)16(24)20(23)27/h3-7,11-12,26H,1-2,8-10H2
InChIKey
NCAGKYZRUJZPQD-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)propyl]-9-hydroxy-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

415.07574 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.08302 196.0
[M+Na]+ 438.06496 206.6
[M-H]- 414.06846 202.1
[M+NH4]+ 433.10956 206.2
[M+K]+ 454.03890 198.3
[M+H-H2O]+ 398.07300 187.1
[M+HCOO]- 460.07394 203.3
[M+CH3COO]- 474.08959 205.0
[M+Na-2H]- 436.05041 193.9
[M]+ 415.07519 200.7
[M]- 415.07629 200.7
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