CID 5278566

Chembl420449

Structural Information

Molecular Formula
C15H12FNO3
SMILES
CN1C=C(C=C1/C=C/C(=O)O)C(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C15H12FNO3/c1-17-9-11(8-13(17)6-7-14(18)19)15(20)10-2-4-12(16)5-3-10/h2-9H,1H3,(H,18,19)/b7-6+
InChIKey
ADBKVIWBVGXKIW-VOTSOKGWSA-N
Compound name
(E)-3-[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

273.0801 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08738 159.3
[M+Na]+ 296.06932 167.9
[M-H]- 272.07282 162.8
[M+NH4]+ 291.11392 175.3
[M+K]+ 312.04326 163.4
[M+H-H2O]+ 256.07736 151.4
[M+HCOO]- 318.07830 179.5
[M+CH3COO]- 332.09395 195.9
[M+Na-2H]- 294.05477 158.9
[M]+ 273.07955 159.2
[M]- 273.08065 159.2
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.