CID 15958517

5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]isoxazole-3-carboxylic acid

Structural Information

Molecular Formula
C15H11FN2O3
SMILES
C1=CN(C(=C1)C2=CC(=NO2)C(=O)O)CC3=CC=C(C=C3)F
InChI
InChI=1S/C15H11FN2O3/c16-11-5-3-10(4-6-11)9-18-7-1-2-13(18)14-8-12(15(19)20)17-21-14/h1-8H,9H2,(H,19,20)
InChIKey
HNYKNIBHPABKIX-UHFFFAOYSA-N
Compound name
5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.07538 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.08266 159.6
[M+Na]+ 309.06460 170.0
[M-H]- 285.06810 166.6
[M+NH4]+ 304.10920 174.1
[M+K]+ 325.03854 166.7
[M+H-H2O]+ 269.07264 150.9
[M+HCOO]- 331.07358 181.8
[M+CH3COO]- 345.08923 172.4
[M+Na-2H]- 307.05005 161.4
[M]+ 286.07483 162.5
[M]- 286.07593 162.5
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.