CID 54683510

Schembl4328905

Structural Information

Molecular Formula
C18H18Cl2N2O5S
SMILES
CS(=O)(=O)CCC1CN(C(=O)C2=C(C(=O)C=CN12)O)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H18Cl2N2O5S/c1-28(26,27)7-5-12-10-21(9-11-2-3-13(19)14(20)8-11)18(25)16-17(24)15(23)4-6-22(12)16/h2-4,6,8,12,24H,5,7,9-10H2,1H3
InChIKey
CEQWYWAPJPBCHS-UHFFFAOYSA-N
Compound name
2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfonylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

444.03134 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.03862 194.8
[M+Na]+ 467.02056 205.7
[M-H]- 443.02406 198.8
[M+NH4]+ 462.06516 204.3
[M+K]+ 482.99450 198.7
[M+H-H2O]+ 427.02860 188.3
[M+HCOO]- 489.02954 196.1
[M+CH3COO]- 503.04519 223.3
[M+Na-2H]- 465.00601 195.1
[M]+ 444.03079 202.4
[M]- 444.03189 202.4
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