CID 54683342

Schembl4330986

Structural Information

Molecular Formula
C16H13ClN2O5S
SMILES
CS(=O)(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H13ClN2O5S/c1-25(23,24)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
JFUNORMEGVQUHW-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-methylsulfonylpyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

380.02338 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.03066 181.5
[M+Na]+ 403.01260 194.4
[M-H]- 379.01610 186.8
[M+NH4]+ 398.05720 192.9
[M+K]+ 418.98654 187.7
[M+H-H2O]+ 363.02064 174.2
[M+HCOO]- 425.02158 191.0
[M+CH3COO]- 439.03723 211.6
[M+Na-2H]- 400.99805 185.4
[M]+ 380.02283 189.6
[M]- 380.02393 189.6
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.