CID 68511531

3-(oxan-4-yl)benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

C1COCCC1C2=CC(=CC=C2)C(=O)O

InChI

InChI=1S/C12H14O3/c13-12(14)11-3-1-2-10(8-11)9-4-6-15-7-5-9/h1-3,8-9H,4-7H2,(H,13,14)

InChIKey

RIOUZDXMFBINOG-UHFFFAOYSA-N

Compound name

3-(oxan-4-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 206.0943 Da
Monoisotopic Mass: 2.4
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]+	207.101576	144.2
[M+Na]+	229.083518	149.1
[M-H]-	205.087024	149.6
[M+NH4]+	224.128123	160.6
[M+K]+	245.057458	147.9
[M+H-H2O]+	189.091560	137.5
[M+HCOO]-	251.092501	162.4
[M+CH3COO]-	265.108151	181.8
[M+Na-2H]-	227.068966	148.9
[M]+	206.09375142	140.4
[M]-	206.09484858	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe