CID 3057922

74271-51-5

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]+ 319.073176 170.1
[M+Na]+ 341.055118 179.4
[M-H]- 317.058624 179.2
[M+NH4]+ 336.099723 185.8
[M+K]+ 357.029058 177.7
[M+H-H2O]+ 301.063160 163.2
[M+HCOO]- 363.064101 184.0
[M+CH3COO]- 377.079751 182.4
[M+Na-2H]- 339.040566 176.5
[M]+ 318.06535142 175.5
[M]- 318.06644858 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.