CID 3057922

Cis-6-chloro-2,4-dimethyl-4-phenyl-1,3-benzodioxan-2-carboxylic acid

Structural Information

Molecular Formula
C17H15ClO4
SMILES
C[C@]1(C2=C(C=CC(=C2)Cl)O[C@@H](O1)C(=O)OC)C3=CC=CC=C3
InChI
InChI=1S/C17H15ClO4/c1-17(11-6-4-3-5-7-11)13-10-12(18)8-9-14(13)21-16(22-17)15(19)20-2/h3-10,16H,1-2H3/t16-,17+/m0/s1
InChIKey
HQPLKMWKZCOKOM-DLBZAZTESA-N
Compound name
methyl (2S,4R)-6-chloro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0659 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07318 168.7
[M+Na]+ 341.05512 184.9
[M+NH4]+ 336.09972 178.9
[M+K]+ 357.02906 175.7
[M-H]- 317.05862 176.0
[M+Na-2H]- 339.04057 177.1
[M]+ 318.06535 173.8
[M]- 318.06645 173.8
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.