CID 13554588

59662-48-5

Structural Information

Molecular Formula

C₁₉H₂₂O₂

SMILES

CCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C19H22O2/c1-2-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(14-12-17)19(20)21/h7-14H,2-6H2,1H3,(H,20,21)

InChIKey

ROJCBWVSXWIGAL-UHFFFAOYSA-N

Compound name

4-(4-hexylphenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 121
Patents: 282.162 Da
Monoisotopic Mass: 6.7
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]+	283.16928	169.2
[M+Na]+	305.15122	183.2
[M+NH4]+	300.19582	177.2
[M+K]+	321.12516	174.7
[M-H]-	281.15472	173.4
[M+Na-2H]-	303.13667	177.3
[M]+	282.16145	172.5
[M]-	282.16255	172.5

Literature stripe

literature stripe

Patent stripe

patents stripe