CID 102568744

3-hydroxy-3-phenylcyclopentane-1-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

C1CC(CC1C(=O)O)(C2=CC=CC=C2)O

InChI

InChI=1S/C12H14O3/c13-11(14)9-6-7-12(15,8-9)10-4-2-1-3-5-10/h1-5,9,15H,6-8H2,(H,13,14)

InChIKey

XYSFWCWXJQTOPP-UHFFFAOYSA-N

Compound name

3-hydroxy-3-phenylcyclopentane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 206.0943 Da
Monoisotopic Mass: 1.3
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]+	207.101576	145.7
[M+Na]+	229.083518	151.9
[M-H]-	205.087024	149.7
[M+NH4]+	224.128123	166.6
[M+K]+	245.057458	149.0
[M+H-H2O]+	189.091560	140.6
[M+HCOO]-	251.092501	165.5
[M+CH3COO]-	265.108151	178.3
[M+Na-2H]-	227.068966	148.7
[M]+	206.09375142	141.9
[M]-	206.09484858	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.