CID 3011073

Chembl240479

Structural Information

Molecular Formula
C17H17ClN2O4
SMILES
CCOC(=O)C1=CN2CCN(C(=O)C2=C1O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H17ClN2O4/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
TYJVGQMIOMQMDL-UHFFFAOYSA-N
Compound name
ethyl 2-[(3-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

literature stripe

Patent stripe

patents stripe