CID 54683462

Schembl4324808

Structural Information

Molecular Formula
C16H10ClN3O3
SMILES
C1=CC(=CC(=C1)Cl)CN2C=C(N3C=CC(=O)C(=C3C2=O)O)C#N
InChI
InChI=1S/C16H10ClN3O3/c17-11-3-1-2-10(6-11)8-19-9-12(7-18)20-5-4-13(21)15(22)14(20)16(19)23/h1-6,9,22H,8H2
InChIKey
CCVBYAKJDJXBJL-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

327.04108 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.04836 174.3
[M+Na]+ 350.03030 188.8
[M-H]- 326.03380 177.1
[M+NH4]+ 345.07490 185.6
[M+K]+ 366.00424 179.9
[M+H-H2O]+ 310.03834 159.5
[M+HCOO]- 372.03928 186.4
[M+CH3COO]- 386.05493 184.0
[M+Na-2H]- 348.01575 178.0
[M]+ 327.04053 173.1
[M]- 327.04163 173.1
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