CID 83412491

1314667-66-7

Structural Information

Molecular Formula

C₁₁H₁₀BrFO₂

SMILES

C1CC(C1)(C2=C(C=CC(=C2)Br)F)C(=O)O

InChI

InChI=1S/C11H10BrFO2/c12-7-2-3-9(13)8(6-7)11(10(14)15)4-1-5-11/h2-3,6H,1,4-5H2,(H,14,15)

InChIKey

ZHLJWZMVDSAWOS-UHFFFAOYSA-N

Compound name

1-(5-bromo-2-fluorophenyl)cyclobutane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.98483 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]+	272.992106	144.6
[M+Na]+	294.974048	154.7
[M-H]-	270.977554	151.5
[M+NH4]+	290.018653	159.7
[M+K]+	310.947988	146.5
[M+H-H2O]+	254.982090	140.2
[M+HCOO]-	316.983031	161.7
[M+CH3COO]-	330.998681	194.3
[M+Na-2H]-	292.959496	150.1
[M]+	271.98428142	168.4
[M]-	271.98537858	168.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.