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 170.1
[M+Na]+ 341.05512 179.4
[M-H]- 317.05862 179.2
[M+NH4]+ 336.09972 185.8
[M+K]+ 357.02906 177.7
[M+H-H2O]+ 301.06316 163.2
[M+HCOO]- 363.06410 184.0
[M+CH3COO]- 377.07975 182.4
[M+Na-2H]- 339.04057 176.5
[M]+ 318.06535 175.5
[M]- 318.06645 175.5
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.