CID 13650929

3bzofp

Structural Information

Molecular Formula

C₁₆H₁₅FO₂

SMILES

CCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)F

InChI

InChI=1S/C16H15FO2/c1-2-3-12-4-6-13(7-5-12)16(18)19-15-10-8-14(17)9-11-15/h4-11H,2-3H2,1H3

InChIKey

FHISOWDEEVZWIY-UHFFFAOYSA-N

Compound name

(4-fluorophenyl) 4-propylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 258.10562 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	259.11290	157.4
[M+Na]+	281.09484	165.1
[M-H]-	257.09834	162.9
[M+NH4]+	276.13944	174.3
[M+K]+	297.06878	161.4
[M+H-H2O]+	241.10288	149.0
[M+HCOO]-	303.10382	179.8
[M+CH3COO]-	317.11947	196.4
[M+Na-2H]-	279.08029	161.2
[M]+	258.10507	158.4
[M]-	258.10617	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe