CID 2802556

59748-18-4

Structural Information

Molecular Formula

C₂₁H₂₆O₃

SMILES

CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C21H26O3/c1-2-3-4-5-6-7-16-24-20-14-12-18(13-15-20)17-8-10-19(11-9-17)21(22)23/h8-15H,2-7,16H2,1H3,(H,22,23)

InChIKey

YNBBQLUKHHSKPW-UHFFFAOYSA-N

Compound name

4-(4-octoxyphenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 661
Patents: 326.1882 Da
Monoisotopic Mass: 6.6
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]+	327.19548	181.4
[M+Na]+	349.17742	194.4
[M+NH4]+	344.22202	188.4
[M+K]+	365.15136	185.9
[M-H]-	325.18092	184.9
[M+Na-2H]-	347.16287	188.4
[M]+	326.18765	184.3
[M]-	326.18875	184.3

Literature stripe

literature stripe

Patent stripe

patents stripe