CID 492689

Ethyl 3-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,3-dioxo-propanoate

Structural Information

Molecular Formula
C16H14FNO4
SMILES
CCOC(=O)C(=O)C(=O)C1=CC=CN1CC2=CC=C(C=C2)F
InChI
InChI=1S/C16H14FNO4/c1-2-22-16(21)15(20)14(19)13-4-3-9-18(13)10-11-5-7-12(17)8-6-11/h3-9H,2,10H2,1H3
InChIKey
FSLVPIPTLSRSLL-UHFFFAOYSA-N
Compound name
ethyl 3-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,3-dioxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.0907 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.09798 166.8
[M+Na]+ 326.07992 174.0
[M-H]- 302.08342 171.1
[M+NH4]+ 321.12452 181.7
[M+K]+ 342.05386 171.3
[M+H-H2O]+ 286.08796 158.0
[M+HCOO]- 348.08890 187.4
[M+CH3COO]- 362.10455 203.1
[M+Na-2H]- 324.06537 165.9
[M]+ 303.09015 169.3
[M]- 303.09125 169.3
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

No patent data available for this compound.