CID 83827833

3-(oxetan-3-yl)benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

C1C(CO1)C2=CC(=CC=C2)C(=O)O

InChI

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

InChIKey

MDEZDCOTLUXCNI-UHFFFAOYSA-N

Compound name

3-(oxetan-3-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 178.06299 Da
Monoisotopic Mass: 1.7
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	130.9
[M+Na]+	201.052208	136.6
[M-H]-	177.055714	136.9
[M+NH4]+	196.096813	142.3
[M+K]+	217.026148	139.3
[M+H-H2O]+	161.060250	119.8
[M+HCOO]-	223.061191	150.9
[M+CH3COO]-	237.076841	180.6
[M+Na-2H]-	199.037656	137.0
[M]+	178.06244142	139.0
[M]-	178.06353858	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe