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]+ 325.02958 169.0
[M+Na]+ 347.01152 179.3
[M-H]- 323.01502 178.8
[M+NH4]+ 342.05612 187.3
[M+K]+ 362.98546 177.5
[M+H-H2O]+ 307.01956 164.9
[M+HCOO]- 369.02050 179.9
[M+CH3COO]- 383.03615 181.9
[M+Na-2H]- 344.99697 172.1
[M]+ 324.02175 177.0
[M]- 324.02285 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.