CID 137965943

2230799-52-5

Structural Information

Molecular Formula

C₁₃H₁₃BrO₂

SMILES

C1C[C@]2(C[C@@H]1[C@H]2C(=O)O)C3=CC=C(C=C3)Br

InChI

InChI=1S/C13H13BrO2/c14-10-3-1-9(2-4-10)13-6-5-8(7-13)11(13)12(15)16/h1-4,8,11H,5-7H2,(H,15,16)/t8-,11+,13+/m1/s1

InChIKey

RPYDJWOAYYXMIT-WLTAIBSBSA-N

Compound name

(1R,4R,5R)-1-(4-bromophenyl)bicyclo[2.1.1]hexane-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.0099 Da
Monoisotopic Mass: 3.6
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]+	281.017176	159.8
[M+Na]+	302.999118	169.5
[M-H]-	279.002624	165.9
[M+NH4]+	298.043723	181.4
[M+K]+	318.973058	161.5
[M+H-H2O]+	263.007160	158.8
[M+HCOO]-	325.008101	174.7
[M+CH3COO]-	339.023751	173.2
[M+Na-2H]-	300.984566	165.7
[M]+	280.00935142	188.4
[M]-	280.01044858	188.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.