CID 13650930

4bzofp

Structural Information

Molecular Formula

C₁₇H₁₇FO₂

SMILES

CCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)F

InChI

InChI=1S/C17H17FO2/c1-2-3-4-13-5-7-14(8-6-13)17(19)20-16-11-9-15(18)10-12-16/h5-12H,2-4H2,1H3

InChIKey

JHRKLGNYORKADR-UHFFFAOYSA-N

Compound name

(4-fluorophenyl) 4-butylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 272.12125 Da
Monoisotopic Mass: 5.3
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]+	273.12853	162.2
[M+Na]+	295.11047	169.4
[M-H]-	271.11397	167.4
[M+NH4]+	290.15507	178.4
[M+K]+	311.08441	165.4
[M+H-H2O]+	255.11851	153.5
[M+HCOO]-	317.11945	184.1
[M+CH3COO]-	331.13510	199.4
[M+Na-2H]-	293.09592	165.3
[M]+	272.12070	163.4
[M]-	272.12180	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe