CID 20082775

2-(octyloxy)benzoic acid

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CCCCCCCCOC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C15H22O3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3,(H,16,17)

InChIKey

VSDNNWKISVRDNT-UHFFFAOYSA-N

Compound name

2-octoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1927
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]+	251.16417	160.2
[M+Na]+	273.14611	171.1
[M+NH4]+	268.19071	167.0
[M+K]+	289.12005	164.4
[M-H]-	249.14961	160.9
[M+Na-2H]-	271.13156	164.7
[M]+	250.15634	161.8
[M]-	250.15744	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe