CID 15958520

Methyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]isoxazole-3-carboxylate

Structural Information

Molecular Formula
C16H13FN2O3
SMILES
COC(=O)C1=NOC(=C1)C2=CC=CN2CC3=CC=C(C=C3)F
InChI
InChI=1S/C16H13FN2O3/c1-21-16(20)13-9-15(22-18-13)14-3-2-8-19(14)10-11-4-6-12(17)7-5-11/h2-9H,10H2,1H3
InChIKey
SBTRKNRISPZMOV-UHFFFAOYSA-N
Compound name
methyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.09103 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.09831 164.3
[M+Na]+ 323.08025 174.8
[M-H]- 299.08375 172.4
[M+NH4]+ 318.12485 179.0
[M+K]+ 339.05419 172.1
[M+H-H2O]+ 283.08829 155.1
[M+HCOO]- 345.08923 187.6
[M+CH3COO]- 359.10488 177.4
[M+Na-2H]- 321.06570 165.9
[M]+ 300.09048 169.3
[M]- 300.09158 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.