CID 3011079

Chembl240481

Structural Information

Molecular Formula
C17H16ClFN2O4
SMILES
CCOC(=O)C1=CN2CCN(C(=O)C2=C1O)CC3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C17H16ClFN2O4/c1-2-25-17(24)11-9-20-5-6-21(16(23)14(20)15(11)22)8-10-3-4-13(19)12(18)7-10/h3-4,7,9,22H,2,5-6,8H2,1H3
InChIKey
YWUQHCXFSNGCDA-UHFFFAOYSA-N
Compound name
ethyl 2-[(3-chloro-4-fluorophenyl)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

5
Patents

366.07828 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.08556 181.4
[M+Na]+ 389.06750 191.5
[M-H]- 365.07100 184.3
[M+NH4]+ 384.11210 194.7
[M+K]+ 405.04144 185.5
[M+H-H2O]+ 349.07554 173.1
[M+HCOO]- 411.07648 192.7
[M+CH3COO]- 425.09213 212.6
[M+Na-2H]- 387.05295 179.6
[M]+ 366.07773 184.5
[M]- 366.07883 184.5
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