CID 3011070

Chembl396890

Structural Information

Molecular Formula
C16H16FN3O3
SMILES
CNC(=O)C1=CN2CCN(C(=O)C2=C1O)CC3=CC=C(C=C3)F
InChI
InChI=1S/C16H16FN3O3/c1-18-15(22)12-9-19-6-7-20(16(23)13(19)14(12)21)8-10-2-4-11(17)5-3-10/h2-5,9,21H,6-8H2,1H3,(H,18,22)
InChIKey
QKHUTMFXAINNDM-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methyl]-8-hydroxy-N-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

317.11758 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.12486 171.9
[M+Na]+ 340.10680 180.1
[M-H]- 316.11030 174.7
[M+NH4]+ 335.15140 185.7
[M+K]+ 356.08074 175.1
[M+H-H2O]+ 300.11484 162.7
[M+HCOO]- 362.11578 189.0
[M+CH3COO]- 376.13143 207.7
[M+Na-2H]- 338.09225 172.2
[M]+ 317.11703 170.0
[M]- 317.11813 170.0
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.