CID 23391179

4bzodfp

Structural Information

Molecular Formula

C₁₇H₁₆F₂O₂

SMILES

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

InChI

InChI=1S/C17H16F2O2/c1-2-3-4-12-5-7-13(8-6-12)17(20)21-14-9-10-15(18)16(19)11-14/h5-11H,2-4H2,1H3

InChIKey

FRUIEYWCTBCONN-UHFFFAOYSA-N

Compound name

(3,4-difluorophenyl) 4-butylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 290.11185 Da
Monoisotopic Mass: 5.4
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]+	291.11913	164.9
[M+Na]+	313.10107	173.1
[M-H]-	289.10457	169.1
[M+NH4]+	308.14567	180.6
[M+K]+	329.07501	168.6
[M+H-H2O]+	273.10911	155.3
[M+HCOO]-	335.11005	185.7
[M+CH3COO]-	349.12570	203.2
[M+Na-2H]-	311.08652	166.6
[M]+	290.11130	165.4
[M]-	290.11240	165.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe