CID 54677657

Schembl4320851

Structural Information

Molecular Formula
C18H18Cl2N2O3S
SMILES
CSCCC1CN(C(=O)C2=C(C(=O)C=CN12)O)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H18Cl2N2O3S/c1-26-7-5-12-10-21(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
WGWBMMQQMZBVPV-UHFFFAOYSA-N
Compound name
2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

412.0415 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.04878 188.6
[M+Na]+ 435.03072 199.4
[M-H]- 411.03422 192.0
[M+NH4]+ 430.07532 199.6
[M+K]+ 451.00466 191.4
[M+H-H2O]+ 395.03876 181.7
[M+HCOO]- 457.03970 190.7
[M+CH3COO]- 471.05535 219.6
[M+Na-2H]- 433.01617 187.2
[M]+ 412.04095 195.2
[M]- 412.04205 195.2
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