CID 3070555

Brn 5109977

Structural Information

Molecular Formula
C18H18O5
SMILES
C[C@@]1(C2=C(C=CC(=C2)OC)O[C@@H](O1)C(=O)OC)C3=CC=CC=C3
InChI
InChI=1S/C18H18O5/c1-18(12-7-5-4-6-8-12)14-11-13(20-2)9-10-15(14)22-17(23-18)16(19)21-3/h4-11,17H,1-3H3/t17-,18-/m0/s1
InChIKey
NEKZMHIWRFGVBE-ROUUACIJSA-N
Compound name
methyl (2S,4S)-6-methoxy-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.11542 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12270 170.2
[M+Na]+ 337.10464 184.9
[M+NH4]+ 332.14924 179.4
[M+K]+ 353.07858 176.9
[M-H]- 313.10814 177.0
[M+Na-2H]- 335.09009 177.9
[M]+ 314.11487 174.5
[M]- 314.11597 174.5
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.