CID 3011066

Chembl240057

Structural Information

Molecular Formula
C17H18N2O4
SMILES
CCOC(=O)C1=CN2CCN(C(=O)C2=C1O)CC3=CC=CC=C3
InChI
InChI=1S/C17H18N2O4/c1-2-23-17(22)13-11-18-8-9-19(16(21)14(18)15(13)20)10-12-6-4-3-5-7-12/h3-7,11,20H,2,8-10H2,1H3
InChIKey
LTBUMDNUQOPONC-UHFFFAOYSA-N
Compound name
ethyl 2-benzyl-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

7
Patents

314.12665 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13393 172.7
[M+Na]+ 337.11587 180.2
[M-H]- 313.11937 176.4
[M+NH4]+ 332.16047 186.6
[M+K]+ 353.08981 176.1
[M+H-H2O]+ 297.12391 164.2
[M+HCOO]- 359.12485 189.6
[M+CH3COO]- 373.14050 203.8
[M+Na-2H]- 335.10132 173.2
[M]+ 314.12610 173.8
[M]- 314.12720 173.8
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