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

literature stripe

Patent stripe

patents stripe