CID 60704431

Propan-2-yl 5-bromo-2-fluorobenzoate

Structural Information

Molecular Formula

C₁₀H₁₀BrFO₂

SMILES

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

InChI

InChI=1S/C10H10BrFO2/c1-6(2)14-10(13)8-5-7(11)3-4-9(8)12/h3-6H,1-2H3

InChIKey

XNBVENDIDDDPAR-UHFFFAOYSA-N

Compound name

propan-2-yl 5-bromo-2-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 259.98483 Da
Monoisotopic Mass: 3.4
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]+	260.992106	147.6
[M+Na]+	282.974048	159.3
[M-H]-	258.977554	153.0
[M+NH4]+	278.018653	168.3
[M+K]+	298.947988	148.9
[M+H-H2O]+	242.982090	146.9
[M+HCOO]-	304.983031	167.0
[M+CH3COO]-	318.998681	193.3
[M+Na-2H]-	280.959496	151.8
[M]+	259.98428142	166.8
[M]-	259.98537858	166.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.