CID 54683642

Schembl4328854

Structural Information

Molecular Formula
C16H13ClN2O4S
SMILES
CS(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H13ClN2O4S/c1-24(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
GJOGDTJFTHUAHA-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-methylsulfinylpyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

364.02844 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.03572 176.0
[M+Na]+ 387.01766 188.5
[M-H]- 363.02116 181.0
[M+NH4]+ 382.06226 188.1
[M+K]+ 402.99160 181.6
[M+H-H2O]+ 347.02570 168.6
[M+HCOO]- 409.02664 185.8
[M+CH3COO]- 423.04229 210.4
[M+Na-2H]- 385.00311 177.8
[M]+ 364.02789 183.4
[M]- 364.02899 183.4
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