CID 4138553

182491-21-0

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

C1COCCC1(C2=CC=CC=C2)C(=O)O

InChI

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

InChIKey

BWHJLSRDMNLSET-UHFFFAOYSA-N

Compound name

4-phenyloxane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 45
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	145.7
[M+Na]+	229.08352	157.6
[M+NH4]+	224.12812	155.5
[M+K]+	245.05746	150.1
[M-H]-	205.08702	150.2
[M+Na-2H]-	227.06897	153.9
[M]+	206.09375	148.7
[M]-	206.09485	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe