CID 165944893

Rac-(2r,6s)-6-phenyloxane-2-carboxylic acid

Structural Information

Molecular Formula
C12H14O3
SMILES
C1C[C@@H](O[C@@H](C1)C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C12H14O3/c13-12(14)11-8-4-7-10(15-11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,13,14)/t10-,11+/m1/s1
InChIKey
JJGNIXHMFWWAKF-MNOVXSKESA-N
Compound name
(2S,6R)-6-phenyloxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.0943 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 144.9
[M+Na]+ 229.08352 157.1
[M+NH4]+ 224.12812 153.2
[M+K]+ 245.05746 151.5
[M-H]- 205.08702 149.5
[M+Na-2H]- 227.06897 151.4
[M]+ 206.09375 147.8
[M]- 206.09485 147.8
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.