CID 15576453

Dtxsid801122641

Structural Information

Molecular Formula
C12H13BrCl2O5S
SMILES
CS(=O)(=O)OC[C@H]1CO[C@](O1)(CBr)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C12H13BrCl2O5S/c1-21(16,17)19-6-9-5-18-12(7-13,20-9)10-3-2-8(14)4-11(10)15/h2-4,9H,5-7H2,1H3/t9-,12+/m1/s1
InChIKey
XXFGHJUOZYQSHT-SKDRFNHKSA-N
Compound name
[(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

417.90442 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.91170 170.3
[M+Na]+ 440.89364 184.2
[M-H]- 416.89714 181.3
[M+NH4]+ 435.93824 188.2
[M+K]+ 456.86758 173.6
[M+H-H2O]+ 400.90168 173.8
[M+HCOO]- 462.90262 175.6
[M+CH3COO]- 476.91827 209.4
[M+Na-2H]- 438.87909 175.8
[M]+ 417.90387 197.7
[M]- 417.90497 197.7
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

patents stripe