CID 54683537

Schembl4327999

Structural Information

Molecular Formula
C16H13ClN2O3S
SMILES
CSC1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H13ClN2O3S/c1-23-12-9-18-5-6-19(8-10-3-2-4-11(17)7-10)16(22)13(18)15(21)14(12)20/h2-7,9,21H,8H2,1H3
InChIKey
UGFRPFYTBNMCJE-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-methylsulfanylpyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

348.03354 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.04082 174.3
[M+Na]+ 371.02276 187.3
[M-H]- 347.02626 179.3
[M+NH4]+ 366.06736 187.4
[M+K]+ 386.99670 179.6
[M+H-H2O]+ 331.03080 166.8
[M+HCOO]- 393.03174 184.9
[M+CH3COO]- 407.04739 185.7
[M+Na-2H]- 369.00821 176.9
[M]+ 348.03299 181.5
[M]- 348.03409 181.5
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

No patent data available for this compound.