CID 3070548

Ru 25961

Structural Information

Molecular Formula
C17H14Cl2O4
SMILES
C[C@]1(C2=C(C=CC(=C2)Cl)O[C@@H](O1)C(=O)OC)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H14Cl2O4/c1-17(10-4-3-5-11(18)8-10)13-9-12(19)6-7-14(13)22-16(23-17)15(20)21-2/h3-9,16H,1-2H3/t16-,17+/m0/s1
InChIKey
FLLPBGBBXAQBRX-DLBZAZTESA-N
Compound name
methyl (2S,4R)-6-chloro-4-(3-chlorophenyl)-4-methyl-1,3-benzodioxine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.02692 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.03420 174.3
[M+Na]+ 375.01614 191.2
[M+NH4]+ 370.06074 184.5
[M+K]+ 390.99008 181.5
[M-H]- 351.01964 181.3
[M+Na-2H]- 373.00159 182.3
[M]+ 352.02637 179.8
[M]- 352.02747 179.8
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.