CID 513093

4-[5-(4-fluorophenyl)-5-oxo-pentoxy]benzonitrile

Structural Information

Molecular Formula
C18H16FNO2
SMILES
C1=CC(=CC=C1C#N)OCCCCC(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C18H16FNO2/c19-16-8-6-15(7-9-16)18(21)3-1-2-12-22-17-10-4-14(13-20)5-11-17/h4-11H,1-3,12H2
InChIKey
XYVHNKUPQBASQL-UHFFFAOYSA-N
Compound name
4-[5-(4-fluorophenyl)-5-oxopentoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.11652 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12380 169.7
[M+Na]+ 320.10574 178.8
[M-H]- 296.10924 173.4
[M+NH4]+ 315.15034 182.9
[M+K]+ 336.07968 172.5
[M+H-H2O]+ 280.11378 154.4
[M+HCOO]- 342.11472 187.7
[M+CH3COO]- 356.13037 214.0
[M+Na-2H]- 318.09119 171.7
[M]+ 297.11597 165.8
[M]- 297.11707 165.8
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.