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]+ 207.101576 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
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.