CID 5278353

1h-pyrrole-3-butanoic acid, 1-[(4-fluorophenyl)methyl]-.alpha.,.gamma.-dioxo-4-phenyl-

Structural Information

Molecular Formula
C21H16FNO4
SMILES
C1=CC=C(C=C1)C2=CN(C=C2C(=O)CC(=O)C(=O)O)CC3=CC=C(C=C3)F
InChI
InChI=1S/C21H16FNO4/c22-16-8-6-14(7-9-16)11-23-12-17(15-4-2-1-3-5-15)18(13-23)19(24)10-20(25)21(26)27/h1-9,12-13H,10-11H2,(H,26,27)
InChIKey
KHTGSDRYCMOVDS-UHFFFAOYSA-N
Compound name
4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.10632 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.11360 183.8
[M+Na]+ 388.09554 190.1
[M-H]- 364.09904 189.9
[M+NH4]+ 383.14014 195.0
[M+K]+ 404.06948 185.2
[M+H-H2O]+ 348.10358 173.8
[M+HCOO]- 410.10452 202.3
[M+CH3COO]- 424.12017 213.5
[M+Na-2H]- 386.08099 181.4
[M]+ 365.10577 183.9
[M]- 365.10687 183.9
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.