CID 3011067

Chembl240694

Structural Information

Molecular Formula
C15H14N2O4
SMILES
C1CN(C(=O)C2=C(C(=CN21)C(=O)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C15H14N2O4/c18-13-11(15(20)21)9-16-6-7-17(14(19)12(13)16)8-10-4-2-1-3-5-10/h1-5,9,18H,6-8H2,(H,20,21)
InChIKey
OPANOAJWRBCHIN-UHFFFAOYSA-N
Compound name
2-benzyl-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

286.09537 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.102646 163.7
[M+Na]+ 309.084588 171.6
[M-H]- 285.088094 166.4
[M+NH4]+ 304.129193 178.0
[M+K]+ 325.058528 167.1
[M+H-H2O]+ 269.092630 155.9
[M+HCOO]- 331.093571 179.8
[M+CH3COO]- 345.109221 196.2
[M+Na-2H]- 307.070036 164.9
[M]+ 286.09482142 162.5
[M]- 286.09591858 162.5
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