CID 54683474

Schembl4324040

Structural Information

Molecular Formula
C19H20Cl2N2O3S
SMILES
CC(C)SCC1=CC(=O)C(=C2N1CCN(C2=O)CC3=CC(=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C19H20Cl2N2O3S/c1-11(2)27-10-13-8-16(24)18(25)17-19(26)22(5-6-23(13)17)9-12-3-4-14(20)15(21)7-12/h3-4,7-8,11,25H,5-6,9-10H2,1-2H3
InChIKey
QNUNWKFXPMSTLW-UHFFFAOYSA-N
Compound name
2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(propan-2-ylsulfanylmethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

426.05716 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.06444 191.4
[M+Na]+ 449.04638 201.5
[M-H]- 425.04988 194.8
[M+NH4]+ 444.09098 201.8
[M+K]+ 465.02032 193.8
[M+H-H2O]+ 409.05442 184.7
[M+HCOO]- 471.05536 192.2
[M+CH3COO]- 485.07101 223.3
[M+Na-2H]- 447.03183 188.8
[M]+ 426.05661 198.0
[M]- 426.05771 198.0
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