CID 85493

3-(1-naphthoxy)propionic acid

Structural Information

Molecular Formula

C₁₃H₁₂O₃

SMILES

C1=CC=C2C(=C1)C=CC=C2OCCC(=O)O

InChI

InChI=1S/C13H12O3/c14-13(15)8-9-16-12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,14,15)

InChIKey

JPLBWCCELAOKOU-UHFFFAOYSA-N

Compound name

3-naphthalen-1-yloxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 216.07864 Da
Monoisotopic Mass: 3.1
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]+	217.085916	145.2
[M+Na]+	239.067858	152.7
[M-H]-	215.071364	148.4
[M+NH4]+	234.112463	164.0
[M+K]+	255.041798	149.7
[M+H-H2O]+	199.075900	139.0
[M+HCOO]-	261.076841	166.7
[M+CH3COO]-	275.092491	185.5
[M+Na-2H]-	237.053306	152.3
[M]+	216.07809142	146.9
[M]-	216.07918858	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe