CID 3070549

Ru 26674

Structural Information

Molecular Formula
C17H14Cl2O4
SMILES
C[C@]1(C2=C(C=CC(=C2)Cl)O[C@@H](O1)C(=O)OC)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H14Cl2O4/c1-17(10-3-5-11(18)6-4-10)13-9-12(19)7-8-14(13)22-16(23-17)15(20)21-2/h3-9,16H,1-2H3/t16-,17+/m0/s1
InChIKey
GXZSCOQRIDIQTP-DLBZAZTESA-N
Compound name
methyl (2S,4R)-6-chloro-4-(4-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 175.0
[M+Na]+ 375.01614 185.5
[M-H]- 351.01964 183.7
[M+NH4]+ 370.06074 190.1
[M+K]+ 390.99008 182.8
[M+H-H2O]+ 335.02418 169.1
[M+HCOO]- 397.02512 183.9
[M+CH3COO]- 411.04077 186.9
[M+Na-2H]- 373.00159 180.1
[M]+ 352.02637 182.2
[M]- 352.02747 182.2
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.