CID 21138476

123843-69-6

Structural Information

Molecular Formula

C₁₉H₁₇F₂NO₂

SMILES

CCCCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C(=C2)F)C#N)F

InChI

InChI=1S/C19H17F2NO2/c1-2-3-4-5-13-6-8-14(9-7-13)19(23)24-15-10-17(20)16(12-22)18(21)11-15/h6-11H,2-5H2,1H3

InChIKey

ZSDURCFSQJERPJ-UHFFFAOYSA-N

Compound name

(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 329.12274 Da
Monoisotopic Mass: 5.7
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]+	330.13002	174.5
[M+Na]+	352.11196	184.8
[M-H]-	328.11546	177.5
[M+NH4]+	347.15656	187.1
[M+K]+	368.08590	178.4
[M+H-H2O]+	312.12000	158.6
[M+HCOO]-	374.12094	191.3
[M+CH3COO]-	388.13659	220.6
[M+Na-2H]-	350.09741	174.4
[M]+	329.12219	170.5
[M]-	329.12329	170.5

Literature stripe

literature stripe

Patent stripe

patents stripe