CID 3011078

Chembl240058

Structural Information

Molecular Formula
C17H17ClN2O4
SMILES
CCOC(=O)C1=CN2CCN(C(=O)C2=C1O)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H17ClN2O4/c1-2-24-17(23)13-10-19-7-8-20(16(22)14(19)15(13)21)9-11-3-5-12(18)6-4-11/h3-6,10,21H,2,7-9H2,1H3
InChIKey
NOODFABEYJETRJ-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-chlorophenyl)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

6
Patents

348.08768 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.09496 178.9
[M+Na]+ 371.07690 188.1
[M-H]- 347.08040 182.9
[M+NH4]+ 366.12150 192.7
[M+K]+ 387.05084 182.5
[M+H-H2O]+ 331.08494 171.2
[M+HCOO]- 393.08588 191.3
[M+CH3COO]- 407.10153 208.7
[M+Na-2H]- 369.06235 178.4
[M]+ 348.08713 182.6
[M]- 348.08823 182.6
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

No patent data available for this compound.