CID 735307

4-(cyclopentyloxy)benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

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

InChI

InChI=1S/C12H14O3/c13-12(14)9-5-7-11(8-6-9)15-10-3-1-2-4-10/h5-8,10H,1-4H2,(H,13,14)

InChIKey

NSTJDFGPPOXIAT-UHFFFAOYSA-N

Compound name

4-cyclopentyloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 206.0943 Da
Monoisotopic Mass: 2.7
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	144.9
[M+Na]+	229.083518	150.6
[M-H]-	205.087024	150.0
[M+NH4]+	224.128123	164.5
[M+K]+	245.057458	148.4
[M+H-H2O]+	189.091560	138.7
[M+HCOO]-	251.092501	166.2
[M+CH3COO]-	265.108151	181.2
[M+Na-2H]-	227.068966	147.3
[M]+	206.09375142	142.7
[M]-	206.09484858	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe