CID 1714884

59662-49-6

Structural Information

Molecular Formula

C₂₁H₂₆O₂

SMILES

CCCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C21H26O2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(22)23/h9-16H,2-8H2,1H3,(H,22,23)

InChIKey

HXBKPYIEQLLNBK-UHFFFAOYSA-N

Compound name

4-(4-octylphenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 20
References: 306
Patents: 310.19327 Da
Monoisotopic Mass: 7.8
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]+	311.20055	178.3
[M+Na]+	333.18249	191.9
[M+NH4]+	328.22709	186.0
[M+K]+	349.15643	182.8
[M-H]-	309.18599	182.4
[M+Na-2H]-	331.16794	185.8
[M]+	310.19272	181.5
[M]-	310.19382	181.5

Literature stripe

literature stripe

Patent stripe

patents stripe