CID 17231

2493-84-7

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

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

InChI

InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3,(H,16,17)

InChIKey

IALWCYFULVHLEC-UHFFFAOYSA-N

Compound name

4-octoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 12
References: 1334
Patents: 250.15689 Da
Monoisotopic Mass: 5.0
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]+	251.164166	160.4
[M+Na]+	273.146108	165.6
[M-H]-	249.149614	161.8
[M+NH4]+	268.190713	176.9
[M+K]+	289.120048	162.8
[M+H-H2O]+	233.154150	153.7
[M+HCOO]-	295.155091	181.3
[M+CH3COO]-	309.170741	193.9
[M+Na-2H]-	271.131556	162.9
[M]+	250.15634142	163.9
[M]-	250.15743858	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe