CID 3070556

Brn 5158214

Structural Information

Molecular Formula
C23H19ClO5
SMILES
C[C@@]1(C2=C(C=CC(=C2)OC3=CC=C(C=C3)Cl)O[C@@H](O1)C(=O)OC)C4=CC=CC=C4
InChI
InChI=1S/C23H19ClO5/c1-23(15-6-4-3-5-7-15)19-14-18(27-17-10-8-16(24)9-11-17)12-13-20(19)28-22(29-23)21(25)26-2/h3-14,22H,1-2H3/t22-,23-/m0/s1
InChIKey
PFTMGJSICRSEGM-GOTSBHOMSA-N
Compound name
methyl (2S,4S)-6-(4-chlorophenoxy)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.0921 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.09938 194.0
[M+Na]+ 433.08132 211.6
[M+NH4]+ 428.12592 203.7
[M+K]+ 449.05526 201.2
[M-H]- 409.08482 203.5
[M+Na-2H]- 431.06677 204.0
[M]+ 410.09155 200.0
[M]- 410.09265 200.0
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.