CID 54705450

Schembl14129921

Structural Information

Molecular Formula
C21H20ClN3O4S
SMILES
CCCOC1=CC(=CC(=C1)CN2CCN3C=C(C(=O)C(=C3C2=O)O)C4=NC=CS4)Cl
InChI
InChI=1S/C21H20ClN3O4S/c1-2-6-29-15-9-13(8-14(22)10-15)11-25-5-4-24-12-16(20-23-3-7-30-20)18(26)19(27)17(24)21(25)28/h3,7-10,12,27H,2,4-6,11H2,1H3
InChIKey
BFOBUBYYEZBBCP-UHFFFAOYSA-N
Compound name
2-[(3-chloro-5-propoxyphenyl)methyl]-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

445.0863 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.09358 203.2
[M+Na]+ 468.07552 213.7
[M-H]- 444.07902 209.5
[M+NH4]+ 463.12012 212.3
[M+K]+ 484.04946 206.1
[M+H-H2O]+ 428.08356 194.3
[M+HCOO]- 490.08450 210.3
[M+CH3COO]- 504.10015 211.9
[M+Na-2H]- 466.06097 200.3
[M]+ 445.08575 210.0
[M]- 445.08685 210.0
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