CID 2063335

4-pentyl-4'-biphenylcarboxylic acid

Structural Information

Molecular Formula

C₁₈H₂₀O₂

SMILES

CCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C18H20O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h6-13H,2-5H2,1H3,(H,19,20)

InChIKey

VRGQQLFRUKMDSW-UHFFFAOYSA-N

Compound name

4-(4-pentylphenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 153
Patents: 268.14633 Da
Monoisotopic Mass: 6.1
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]+	269.15361	163.8
[M+Na]+	291.13555	170.0
[M-H]-	267.13905	168.9
[M+NH4]+	286.18015	179.5
[M+K]+	307.10949	165.3
[M+H-H2O]+	251.14359	156.2
[M+HCOO]-	313.14453	184.9
[M+CH3COO]-	327.16018	197.8
[M+Na-2H]-	289.12100	166.6
[M]+	268.14578	164.7
[M]-	268.14688	164.7

Literature stripe

literature stripe

Patent stripe

patents stripe