CID 12003567

3-bromo-1,1-dimethoxypropan-2-one

Structural Information

Molecular Formula
C5H9BrO3
SMILES
COC(C(=O)CBr)OC
InChI
InChI=1S/C5H9BrO3/c1-8-5(9-2)4(7)3-6/h5H,3H2,1-2H3
InChIKey
LPKCAKAGYUWUQI-UHFFFAOYSA-N
Compound name
3-bromo-1,1-dimethoxypropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

195.97351 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.980786 132.4
[M+Na]+ 218.962728 143.2
[M-H]- 194.966234 135.6
[M+NH4]+ 214.007333 155.2
[M+K]+ 234.936668 134.9
[M+H-H2O]+ 178.970770 133.0
[M+HCOO]- 240.971711 152.9
[M+CH3COO]- 254.987361 181.6
[M+Na-2H]- 216.948176 138.7
[M]+ 195.97296142 153.8
[M]- 195.97405858 153.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe