CID 21452881

4-cyclobutoxybenzoic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

C1CC(C1)OC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C11H12O3/c12-11(13)8-4-6-10(7-5-8)14-9-2-1-3-9/h4-7,9H,1-3H2,(H,12,13)

InChIKey

SBJGJSIFGXOICD-UHFFFAOYSA-N

Compound name

4-cyclobutyloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 192.07864 Da
Monoisotopic Mass: 2.3
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]+	193.08592	136.8
[M+Na]+	215.06786	142.0
[M-H]-	191.07136	141.9
[M+NH4]+	210.11246	148.9
[M+K]+	231.04180	143.4
[M+H-H2O]+	175.07590	125.4
[M+HCOO]-	237.07684	157.3
[M+CH3COO]-	251.09249	183.5
[M+Na-2H]-	213.05331	141.3
[M]+	192.07809	144.6
[M]-	192.07919	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe