CID 23391163

2,4-difluorophenyl 4-propylbenzoate

Structural Information

Molecular Formula

C₁₆H₁₄F₂O₂

SMILES

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

InChI

InChI=1S/C16H14F2O2/c1-2-3-11-4-6-12(7-5-11)16(19)20-15-9-8-13(17)10-14(15)18/h4-10H,2-3H2,1H3

InChIKey

WOAQZEUKCGCPAW-UHFFFAOYSA-N

Compound name

(2,4-difluorophenyl) 4-propylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 276.0962 Da
Monoisotopic Mass: 4.9
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]+	277.103476	160.1
[M+Na]+	299.085418	168.8
[M-H]-	275.088924	164.5
[M+NH4]+	294.130023	176.4
[M+K]+	315.059358	164.5
[M+H-H2O]+	259.093460	150.8
[M+HCOO]-	321.094401	181.3
[M+CH3COO]-	335.110051	200.3
[M+Na-2H]-	297.070866	162.5
[M]+	276.09565142	160.3
[M]-	276.09674858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe