CID 3011076

Chembl240272

Structural Information

Molecular Formula
C17H17FN2O4
SMILES
CCOC(=O)C1=CN2CCN(C(=O)C2=C1O)CC3=CC(=CC=C3)F
InChI
InChI=1S/C17H17FN2O4/c1-2-24-17(23)13-10-19-6-7-20(16(22)14(19)15(13)21)9-11-4-3-5-12(18)8-11/h3-5,8,10,21H,2,6-7,9H2,1H3
InChIKey
NIYSFVZEKVNKDE-UHFFFAOYSA-N
Compound name
ethyl 2-[(3-fluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

332.11725 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12453 175.6
[M+Na]+ 355.10647 184.1
[M-H]- 331.10997 178.4
[M+NH4]+ 350.15107 189.1
[M+K]+ 371.08041 179.6
[M+H-H2O]+ 315.11451 166.5
[M+HCOO]- 377.11545 191.5
[M+CH3COO]- 391.13110 207.7
[M+Na-2H]- 353.09192 174.9
[M]+ 332.11670 176.2
[M]- 332.11780 176.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe