CID 12794988

1-bromo-4-methoxybutan-2-one

Structural Information

Molecular Formula
C5H9BrO2
SMILES
COCCC(=O)CBr
InChI
InChI=1S/C5H9BrO2/c1-8-3-2-5(7)4-6/h2-4H2,1H3
InChIKey
HGICCAVOSWSQTO-UHFFFAOYSA-N
Compound name
1-bromo-4-methoxybutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

179.97859 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.985866 129.5
[M+Na]+ 202.967808 140.6
[M-H]- 178.971314 132.7
[M+NH4]+ 198.012413 153.0
[M+K]+ 218.941748 131.5
[M+H-H2O]+ 162.975850 130.3
[M+HCOO]- 224.976791 150.7
[M+CH3COO]- 238.992441 178.9
[M+Na-2H]- 200.953256 136.9
[M]+ 179.97804142 150.1
[M]- 179.97913858 150.1
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