CID 54707921

2-[(3-chlorophenyl)methyl]-9-hydroxy-n-methyl-n-methylsulfonyl-1,8-dioxo-pyrido[1,2-a]pyrazine-7-carboxamide

Structural Information

Molecular Formula
C18H16ClN3O6S
SMILES
CN(C(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl)S(=O)(=O)C
InChI
InChI=1S/C18H16ClN3O6S/c1-20(29(2,27)28)17(25)13-10-21-6-7-22(9-11-4-3-5-12(19)8-11)18(26)14(21)16(24)15(13)23/h3-8,10,24H,9H2,1-2H3
InChIKey
XMNPTUVVWUKTJL-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-N-methyl-N-methylsulfonyl-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.04483 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.05211 193.5
[M+Na]+ 460.03405 204.2
[M-H]- 436.03755 199.9
[M+NH4]+ 455.07865 202.5
[M+K]+ 476.00799 199.4
[M+H-H2O]+ 420.04209 185.7
[M+HCOO]- 482.04303 203.3
[M+CH3COO]- 496.05868 227.6
[M+Na-2H]- 458.01950 196.5
[M]+ 437.04428 203.0
[M]- 437.04538 203.0
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.