CID 5468521

Nsc671186

Structural Information

Molecular Formula

C₁₇H₁₄F₂O₂

SMILES

C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)F)F

InChI

InChI=1S/C17H14F2O2/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2/b9-7+

InChIKey

TVFXDGFEJIQXBY-VQHVLOKHSA-N

Compound name

2-phenylethyl (E)-3-(3,4-difluorophenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 288.0962 Da
Monoisotopic Mass: 4.4
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]+	289.10348	164.2
[M+Na]+	311.08542	171.9
[M-H]-	287.08892	168.1
[M+NH4]+	306.13002	179.7
[M+K]+	327.05936	166.7
[M+H-H2O]+	271.09346	154.6
[M+HCOO]-	333.09440	185.3
[M+CH3COO]-	347.11005	200.6
[M+Na-2H]-	309.07087	166.7
[M]+	288.09565	163.6
[M]-	288.09675	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe