CID 13643744

86776-50-3

Structural Information

Molecular Formula

C₁₆H₁₂FNO₂

SMILES

CCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)C#N)F

InChI

InChI=1S/C16H12FNO2/c1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14/h3-9H,2H2,1H3

InChIKey

CDXMJQJMSJCJLU-UHFFFAOYSA-N

Compound name

(4-cyano-3-fluorophenyl) 4-ethylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 170
Patents: 269.0852 Da
Monoisotopic Mass: 3.9
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]+	270.09248	161.6
[M+Na]+	292.07442	172.4
[M-H]-	268.07792	166.1
[M+NH4]+	287.11902	176.3
[M+K]+	308.04836	166.8
[M+H-H2O]+	252.08246	147.0
[M+HCOO]-	314.08340	180.3
[M+CH3COO]-	328.09905	209.1
[M+Na-2H]-	290.05987	164.0
[M]+	269.08465	157.4
[M]-	269.08575	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe