CID 83484388

Sodium 2-(oxetan-3-yloxy)benzoate

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

C1C(CO1)OC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C10H10O4/c11-10(12)8-3-1-2-4-9(8)14-7-5-13-6-7/h1-4,7H,5-6H2,(H,11,12)

InChIKey

GNGZGZGZTCNOFE-UHFFFAOYSA-N

Compound name

2-(oxetan-3-yloxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 194.0579 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]+	195.065176	133.3
[M+Na]+	217.047118	138.7
[M-H]-	193.050624	139.2
[M+NH4]+	212.091723	143.9
[M+K]+	233.021058	142.0
[M+H-H2O]+	177.055160	121.9
[M+HCOO]-	239.056101	153.4
[M+CH3COO]-	253.071751	182.7
[M+Na-2H]-	215.032566	139.4
[M]+	194.05735142	142.8
[M]-	194.05844858	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe