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]+ 253.107056 154.5
[M+Na]+ 275.088998 160.7
[M-H]- 251.092504 161.0
[M+NH4]+ 270.133603 171.6
[M+K]+ 291.062938 161.5
[M+H-H2O]+ 235.097040 149.0
[M+HCOO]- 297.097981 174.0
[M+CH3COO]- 311.113631 188.4
[M+Na-2H]- 273.074446 159.5
[M]+ 252.09923142 157.2
[M]- 252.10032858 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.