CID 50990557

3-[3-(cyclopentyloxy)phenyl]propanoic acid

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

C1CCC(C1)OC2=CC=CC(=C2)CCC(=O)O

InChI

InChI=1S/C14H18O3/c15-14(16)9-8-11-4-3-7-13(10-11)17-12-5-1-2-6-12/h3-4,7,10,12H,1-2,5-6,8-9H2,(H,15,16)

InChIKey

VPDJVLCDSCICAX-UHFFFAOYSA-N

Compound name

3-(3-cyclopentyloxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 234.1256 Da
Monoisotopic Mass: 2.9
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]+	235.132876	154.2
[M+Na]+	257.114818	159.0
[M-H]-	233.118324	158.9
[M+NH4]+	252.159423	172.6
[M+K]+	273.088758	156.3
[M+H-H2O]+	217.122860	147.6
[M+HCOO]-	279.123801	174.8
[M+CH3COO]-	293.139451	187.3
[M+Na-2H]-	255.100266	155.4
[M]+	234.12505142	152.7
[M]-	234.12614858	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe