CID 134645872

Methyl 5-bromo-2-cyano-3-(trifluoromethyl)benzoate

Structural Information

Molecular Formula

C₁₀H₅BrF₃NO₂

SMILES

COC(=O)C1=C(C(=CC(=C1)Br)C(F)(F)F)C#N

InChI

InChI=1S/C10H5BrF3NO2/c1-17-9(16)6-2-5(11)3-8(7(6)4-15)10(12,13)14/h2-3H,1H3

InChIKey

CIBUNEJZNOODFE-UHFFFAOYSA-N

Compound name

methyl 5-bromo-2-cyano-3-(trifluoromethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 306.9456 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]+	307.952876	152.7
[M+Na]+	329.934818	167.1
[M-H]-	305.938324	154.4
[M+NH4]+	324.979423	169.7
[M+K]+	345.908758	155.8
[M+H-H2O]+	289.942860	144.0
[M+HCOO]-	351.943801	168.8
[M+CH3COO]-	365.959451	209.6
[M+Na-2H]-	327.920266	156.5
[M]+	306.94505142	163.0
[M]-	306.94614858	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.