CID 54683314

Schembl4316100

Structural Information

Molecular Formula
C18H16Cl2N2O4
SMILES
C1=CC(=C(C=C1CN2C=C(N3C=CC(=O)C(=C3C2=O)O)CCCO)Cl)Cl
InChI
InChI=1S/C18H16Cl2N2O4/c19-13-4-3-11(8-14(13)20)9-21-10-12(2-1-7-23)22-6-5-15(24)17(25)16(22)18(21)26/h3-6,8,10,23,25H,1-2,7,9H2
InChIKey
DYDBFEBOZNRKQS-UHFFFAOYSA-N
Compound name
2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

394.0487 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.05598 184.8
[M+Na]+ 417.03792 197.3
[M-H]- 393.04142 187.6
[M+NH4]+ 412.08252 195.3
[M+K]+ 433.01186 189.3
[M+H-H2O]+ 377.04596 177.0
[M+HCOO]- 439.04690 193.1
[M+CH3COO]- 453.06255 215.6
[M+Na-2H]- 415.02337 187.0
[M]+ 394.04815 191.8
[M]- 394.04925 191.8
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