CID 489505

(2s,4r)-2-(benzyloxymethyl)-2-methyl-1,3-dioxolane-4-carboxylic acid

Structural Information

Molecular Formula
C13H16O5
SMILES
C[C@@]1(OC[C@@H](O1)C(=O)O)COCC2=CC=CC=C2
InChI
InChI=1S/C13H16O5/c1-13(17-8-11(18-13)12(14)15)9-16-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)/t11-,13+/m1/s1
InChIKey
ATBWATNEHKYOLS-YPMHNXCESA-N
Compound name
(2S,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.09978 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10706 154.5
[M+Na]+ 275.08900 160.7
[M-H]- 251.09250 161.0
[M+NH4]+ 270.13360 171.6
[M+K]+ 291.06294 161.5
[M+H-H2O]+ 235.09704 149.0
[M+HCOO]- 297.09798 174.0
[M+CH3COO]- 311.11363 188.4
[M+Na-2H]- 273.07445 159.5
[M]+ 252.09923 157.2
[M]- 252.10033 157.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.