CID 46220010

Ethyl 2-(4-bromophenyl)-2,2-difluoroacetate

Structural Information

Molecular Formula

C₁₀H₉BrF₂O₂

SMILES

CCOC(=O)C(C1=CC=C(C=C1)Br)(F)F

InChI

InChI=1S/C10H9BrF2O2/c1-2-15-9(14)10(12,13)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3

InChIKey

PUGCVZGUQPOVQF-UHFFFAOYSA-N

Compound name

ethyl 2-(4-bromophenyl)-2,2-difluoroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 126
Patents: 277.9754 Da
Monoisotopic Mass: 3.5
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]+	278.982676	152.9
[M+Na]+	300.964618	164.4
[M-H]-	276.968124	156.8
[M+NH4]+	296.009223	172.7
[M+K]+	316.938558	153.5
[M+H-H2O]+	260.972660	151.6
[M+HCOO]-	322.973601	170.7
[M+CH3COO]-	336.989251	194.3
[M+Na-2H]-	298.950066	158.8
[M]+	277.97485142	170.7
[M]-	277.97594858	170.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe