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

literature stripe

Patent stripe

patents stripe