CID 54125372

2418680-01-8

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

C1COC1(C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C10H10O3/c11-9(12)10(6-7-13-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)

InChIKey

NQOWHXPMOCWYJH-UHFFFAOYSA-N

Compound name

2-phenyloxetane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 178.06299 Da
Monoisotopic Mass: 1.3
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]+	179.070266	132.9
[M+Na]+	201.052208	138.7
[M-H]-	177.055714	139.0
[M+NH4]+	196.096813	146.1
[M+K]+	217.026148	141.4
[M+H-H2O]+	161.060250	122.8
[M+HCOO]-	223.061191	153.0
[M+CH3COO]-	237.076841	179.0
[M+Na-2H]-	199.037656	140.7
[M]+	178.06244142	141.0
[M]-	178.06353858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.