CID 513273

Schembl752339

Structural Information

Molecular Formula
C17H15FN2O2
SMILES
CN1CC(=C(C1=O)O)C2=NC=C(C=C2)CC3=CC=C(C=C3)F
InChI
InChI=1S/C17H15FN2O2/c1-20-10-14(16(21)17(20)22)15-7-4-12(9-19-15)8-11-2-5-13(18)6-3-11/h2-7,9,21H,8,10H2,1H3
InChIKey
MUSKOIAODHQMSX-UHFFFAOYSA-N
Compound name
3-[5-[(4-fluorophenyl)methyl]pyridin-2-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

298.11176 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11904 167.8
[M+Na]+ 321.10098 177.7
[M-H]- 297.10448 173.3
[M+NH4]+ 316.14558 181.6
[M+K]+ 337.07492 171.6
[M+H-H2O]+ 281.10902 157.9
[M+HCOO]- 343.10996 187.2
[M+CH3COO]- 357.12561 179.2
[M+Na-2H]- 319.08643 168.2
[M]+ 298.11121 166.9
[M]- 298.11231 166.9
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