CID 68338716

4-(oxetan-3-yl)benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

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

InChI

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

InChIKey

ULDXRIXPOPDPMR-UHFFFAOYSA-N

Compound name

4-(oxetan-3-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 178.06299 Da
Monoisotopic Mass: 1.1
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]+	179.07027	130.9
[M+Na]+	201.05221	136.6
[M-H]-	177.05571	136.9
[M+NH4]+	196.09681	142.3
[M+K]+	217.02615	139.3
[M+H-H2O]+	161.06025	119.8
[M+HCOO]-	223.06119	150.9
[M+CH3COO]-	237.07684	180.6
[M+Na-2H]-	199.03766	137.0
[M]+	178.06244	139.0
[M]-	178.06354	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe