CID 130141071

Refchem:813236

Structural Information

Molecular Formula

C₉H₇BrClFO₂

SMILES

COC(=O)CC1=C(C=CC(=C1Br)Cl)F

InChI

InChI=1S/C9H7BrClFO2/c1-14-8(13)4-5-7(12)3-2-6(11)9(5)10/h2-3H,4H2,1H3

InChIKey

ZFZHRFDGRMUFNP-UHFFFAOYSA-N

Compound name

methyl 2-(2-bromo-3-chloro-6-fluorophenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 279.9302 Da
Monoisotopic Mass: 3.1
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]+	280.937476	145.9
[M+Na]+	302.919418	160.1
[M-H]-	278.922924	151.7
[M+NH4]+	297.964023	167.2
[M+K]+	318.893358	147.6
[M+H-H2O]+	262.927460	146.4
[M+HCOO]-	324.928401	162.3
[M+CH3COO]-	338.944051	194.3
[M+Na-2H]-	300.904866	151.0
[M]+	279.92965142	167.6
[M]-	279.93074858	167.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.