CID 3011080

Chembl240692

Structural Information

Molecular Formula
C17H16Cl2N2O4
SMILES
CCOC(=O)C1=CN2CCN(C(=O)C2=C1O)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H16Cl2N2O4/c1-2-25-17(24)11-9-20-5-6-21(16(23)14(20)15(11)22)8-10-3-4-12(18)13(19)7-10/h3-4,7,9,22H,2,5-6,8H2,1H3
InChIKey
BYWWWBVBUHYGJN-UHFFFAOYSA-N
Compound name
ethyl 2-[(3,4-dichlorophenyl)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

382.0487 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.05598 184.2
[M+Na]+ 405.03792 194.5
[M-H]- 381.04142 187.8
[M+NH4]+ 400.08252 197.3
[M+K]+ 421.01186 188.1
[M+H-H2O]+ 365.04596 177.2
[M+HCOO]- 427.04690 191.4
[M+CH3COO]- 441.06255 214.1
[M+Na-2H]- 403.02337 182.3
[M]+ 382.04815 189.4
[M]- 382.04925 189.4
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.