CID 3043395

3-(2'-fluoro(1,1'-biphenyl)-4-yl)-2-oxobutyl 4-pyridinecarboxylate

Structural Information

Molecular Formula
C22H18FNO3
SMILES
CC(C1=CC=C(C=C1)C2=CC=CC=C2F)C(=O)COC(=O)C3=CC=NC=C3
InChI
InChI=1S/C22H18FNO3/c1-15(21(25)14-27-22(26)18-10-12-24-13-11-18)16-6-8-17(9-7-16)19-4-2-3-5-20(19)23/h2-13,15H,14H2,1H3
InChIKey
RBFXNZUJUUVKET-UHFFFAOYSA-N
Compound name
[3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.12708 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.13436 185.8
[M+Na]+ 386.11630 191.4
[M-H]- 362.11980 192.4
[M+NH4]+ 381.16090 195.7
[M+K]+ 402.09024 186.6
[M+H-H2O]+ 346.12434 174.3
[M+HCOO]- 408.12528 204.2
[M+CH3COO]- 422.14093 215.9
[M+Na-2H]- 384.10175 186.5
[M]+ 363.12653 185.9
[M]- 363.12763 185.9
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.