CID 91287

25131-98-0

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CCCCCCOC1=CC=C(C=C1)CCC(=O)O

InChI

InChI=1S/C15H22O3/c1-2-3-4-5-12-18-14-9-6-13(7-10-14)8-11-15(16)17/h6-7,9-10H,2-5,8,11-12H2,1H3,(H,16,17)

InChIKey

XSLSHDVWFGILIQ-UHFFFAOYSA-N

Compound name

3-(4-hexoxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 40
Patents: 250.15689 Da
Monoisotopic Mass: 4.2
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]+	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