CID 54683554

Schembl4321924

Structural Information

Molecular Formula
C18H14ClN3O3S
SMILES
C1CN(C(=O)C2=C(C(=O)C(=CN21)C3=NC=CS3)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C18H14ClN3O3S/c19-12-3-1-2-11(8-12)9-22-6-5-21-10-13(17-20-4-7-26-17)15(23)16(24)14(21)18(22)25/h1-4,7-8,10,24H,5-6,9H2
InChIKey
HQWKLVXRINAYMU-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)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

12
Patents

387.04443 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.05171 187.6
[M+Na]+ 410.03365 199.2
[M-H]- 386.03715 194.1
[M+NH4]+ 405.07825 199.0
[M+K]+ 426.00759 191.3
[M+H-H2O]+ 370.04169 179.2
[M+HCOO]- 432.04263 195.7
[M+CH3COO]- 446.05828 197.5
[M+Na-2H]- 408.01910 186.5
[M]+ 387.04388 191.7
[M]- 387.04498 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