CID 54683403

Schembl4327950

Structural Information

Molecular Formula
C17H16Cl2N2O3S
SMILES
CSCC1=CC(=O)C(=C2N1CCN(C2=O)CC3=CC(=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C17H16Cl2N2O3S/c1-25-9-11-7-14(22)16(23)15-17(24)20(4-5-21(11)15)8-10-2-3-12(18)13(19)6-10/h2-3,6-7,23H,4-5,8-9H2,1H3
InChIKey
FIWUEEASLLNWFF-UHFFFAOYSA-N
Compound name
2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(methylsulfanylmethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

398.02588 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.03316 184.3
[M+Na]+ 421.01510 195.6
[M-H]- 397.01860 188.0
[M+NH4]+ 416.05970 195.9
[M+K]+ 436.98904 187.8
[M+H-H2O]+ 381.02314 177.7
[M+HCOO]- 443.02408 186.7
[M+CH3COO]- 457.03973 193.8
[M+Na-2H]- 419.00055 183.4
[M]+ 398.02533 190.6
[M]- 398.02643 190.6
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