CID 3070552

Brn 5099922

Structural Information

Molecular Formula
C15H13ClO4S
SMILES
C[C@@]1(C2=C(C=CC(=C2)Cl)O[C@@H](O1)C(=O)OC)C3=CC=CS3
InChI
InChI=1S/C15H13ClO4S/c1-15(12-4-3-7-21-12)10-8-9(16)5-6-11(10)19-14(20-15)13(17)18-2/h3-8,14H,1-2H3/t14-,15+/m0/s1
InChIKey
CRKPBIGCTXSLCR-LSDHHAIUSA-N
Compound name
methyl (2S,4R)-6-chloro-4-methyl-4-thiophen-2-yl-1,3-benzodioxine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.0223 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.029576 169.0
[M+Na]+ 347.011518 179.3
[M-H]- 323.015024 178.8
[M+NH4]+ 342.056123 187.3
[M+K]+ 362.985458 177.5
[M+H-H2O]+ 307.019560 164.9
[M+HCOO]- 369.020501 179.9
[M+CH3COO]- 383.036151 181.9
[M+Na-2H]- 344.996966 172.1
[M]+ 324.02175142 177.0
[M]- 324.02284858 177.0
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.