CID 15742725

143328-23-8

Structural Information

Molecular Formula

C₁₂H₁₃BrO₂

SMILES

C1CCC(C1)(C2=CC(=CC=C2)Br)C(=O)O

InChI

InChI=1S/C12H13BrO2/c13-10-5-3-4-9(8-10)12(11(14)15)6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,14,15)

InChIKey

LYXFHQXQIYWCHA-UHFFFAOYSA-N

Compound name

1-(3-bromophenyl)cyclopentane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 268.0099 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]+	269.01718	155.4
[M+Na]+	290.99912	165.3
[M-H]-	267.00262	163.2
[M+NH4]+	286.04372	178.1
[M+K]+	306.97306	154.2
[M+H-H2O]+	251.00716	156.3
[M+HCOO]-	313.00810	174.2
[M+CH3COO]-	327.02375	188.8
[M+Na-2H]-	288.98457	159.6
[M]+	268.00935	171.0
[M]-	268.01045	171.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe