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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 144.2
[M+Na]+ 229.08352 149.1
[M-H]- 205.08702 149.6
[M+NH4]+ 224.12812 160.6
[M+K]+ 245.05746 147.9
[M+H-H2O]+ 189.09156 137.5
[M+HCOO]- 251.09250 162.4
[M+CH3COO]- 265.10815 181.8
[M+Na-2H]- 227.06897 148.9
[M]+ 206.09375 140.4
[M]- 206.09485 140.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe