CID 45791754

2-phenyloxane-3-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

C1CC(C(OC1)C2=CC=CC=C2)C(=O)O

InChI

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

InChIKey

PLTXACXZZGZCLU-UHFFFAOYSA-N

Compound name

2-phenyloxane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 206.0943 Da
Monoisotopic Mass: 1.6
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