CID 54683341

Schembl4321430

Structural Information

Molecular Formula
C17H16Cl2N2O5S
SMILES
CS(=O)(=O)CC1=CC(=O)C(=C2N1CCN(C2=O)CC3=CC(=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C17H16Cl2N2O5S/c1-27(25,26)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
JAAGUDFRLIZFSG-UHFFFAOYSA-N
Compound name
2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(methylsulfonylmethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

430.0157 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.02298 190.6
[M+Na]+ 453.00492 201.9
[M-H]- 429.00842 194.7
[M+NH4]+ 448.04952 200.6
[M+K]+ 468.97886 195.1
[M+H-H2O]+ 413.01296 184.3
[M+HCOO]- 475.01390 192.2
[M+CH3COO]- 489.02955 220.4
[M+Na-2H]- 450.99037 191.3
[M]+ 430.01515 197.9
[M]- 430.01625 197.9
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