CID 71757417

3-(oxan-3-yl)benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

C1CC(COC1)C2=CC(=CC=C2)C(=O)O

InChI

InChI=1S/C12H14O3/c13-12(14)10-4-1-3-9(7-10)11-5-2-6-15-8-11/h1,3-4,7,11H,2,5-6,8H2,(H,13,14)

InChIKey

NJIAFDWKXOJCKQ-UHFFFAOYSA-N

Compound name

3-(oxan-3-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 206.0943 Da
Monoisotopic Mass: 1.8
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]+	207.10158	144.9
[M+Na]+	229.08352	157.1
[M+NH4]+	224.12812	153.2
[M+K]+	245.05746	151.5
[M-H]-	205.08702	149.5
[M+Na-2H]-	227.06897	151.4
[M]+	206.09375	147.8
[M]-	206.09485	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe