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 196.6
[M+Na]+ 433.08132 205.2
[M-H]- 409.08482 208.4
[M+NH4]+ 428.12592 207.8
[M+K]+ 449.05526 203.0
[M+H-H2O]+ 393.08936 187.0
[M+HCOO]- 455.09030 209.6
[M+CH3COO]- 469.10595 207.0
[M+Na-2H]- 431.06677 201.0
[M]+ 410.09155 203.1
[M]- 410.09265 203.1
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.