CID 3314692

5158-64-5

Structural Information

Molecular Formula
C12H17BrO7
SMILES
CC1C(C(C(C(O1)Br)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C12H17BrO7/c1-5-9(18-6(2)14)10(19-7(3)15)11(12(13)17-5)20-8(4)16/h5,9-12H,1-4H3
InChIKey
XUZQAPSYNYIKSR-UHFFFAOYSA-N
Compound name
(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

352.01578 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.02306 164.3
[M+Na]+ 375.00500 163.5
[M+NH4]+ 370.04960 165.2
[M+K]+ 390.97894 167.9
[M-H]- 351.00850 162.2
[M+Na-2H]- 372.99045 161.4
[M]+ 352.01523 161.9
[M]- 352.01633 161.9
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