CID 3086355

58573-94-7

Structural Information

Molecular Formula

C₂₀H₂₄O₂

SMILES

CCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C20H24O2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(21)22/h8-15H,2-7H2,1H3,(H,21,22)

InChIKey

XVROSBHWACAQRL-UHFFFAOYSA-N

Compound name

4-(4-heptylphenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 141
Patents: 296.17764 Da
Monoisotopic Mass: 7.2
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]+	297.18492	173.8
[M+Na]+	319.16686	187.5
[M+NH4]+	314.21146	181.6
[M+K]+	335.14080	178.7
[M-H]-	295.17036	177.9
[M+Na-2H]-	317.15231	181.6
[M]+	296.17709	177.0
[M]-	296.17819	177.0

Literature stripe

literature stripe

Patent stripe

patents stripe