CID 99988264

Rac-(2r,3r)-3-phenyl-1,4-dioxane-2-carboxylic acid

Structural Information

Molecular Formula
C11H12O4
SMILES
C1CO[C@H]([C@H](O1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C11H12O4/c12-11(13)10-9(14-6-7-15-10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)/t9-,10-/m1/s1
InChIKey
OZVZMPDVUMTGKV-NXEZZACHSA-N
Compound name
(2R,3R)-3-phenyl-1,4-dioxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

208.07356 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.080836 143.3
[M+Na]+ 231.062778 148.6
[M-H]- 207.066284 149.5
[M+NH4]+ 226.107383 158.2
[M+K]+ 247.036718 149.2
[M+H-H2O]+ 191.070820 136.6
[M+HCOO]- 253.071761 161.1
[M+CH3COO]- 267.087411 181.2
[M+Na-2H]- 229.048226 149.4
[M]+ 208.07301142 141.3
[M]- 208.07410858 141.3
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