CID 170907303

At41399

Structural Information

Molecular Formula
C12H14O3
SMILES
C1CC(COC1)(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H14O3/c13-11(14)12(7-4-8-15-9-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
InChIKey
OXHBIFMRHDIQLT-UHFFFAOYSA-N
Compound name
3-phenyloxane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.0943 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 145.0
[M+Na]+ 229.08352 150.0
[M-H]- 205.08702 150.4
[M+NH4]+ 224.12812 163.1
[M+K]+ 245.05746 149.1
[M+H-H2O]+ 189.09156 138.8
[M+HCOO]- 251.09250 163.3
[M+CH3COO]- 265.10815 180.2
[M+Na-2H]- 227.06897 151.5
[M]+ 206.09375 141.2
[M]- 206.09485 141.2
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

No patent data available for this compound.