CID 3070554

Brn 5093727

Structural Information

Molecular Formula
C18H18O4
SMILES
CC1=CC2=C(C=C1)O[C@@H](O[C@@]2(C)C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C18H18O4/c1-12-9-10-15-14(11-12)18(2,13-7-5-4-6-8-13)22-17(21-15)16(19)20-3/h4-11,17H,1-3H3/t17-,18-/m0/s1
InChIKey
YOLKKQPSMGBCHB-ROUUACIJSA-N
Compound name
methyl (2S,4S)-4,6-dimethyl-4-phenyl-1,3-benzodioxine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1205 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 167.2
[M+Na]+ 321.10972 182.4
[M+NH4]+ 316.15432 177.0
[M+K]+ 337.08366 173.9
[M-H]- 297.11322 174.5
[M+Na-2H]- 319.09517 175.3
[M]+ 298.11995 171.8
[M]- 298.12105 171.8
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.