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

4
Patents

179.97859 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.98587 130.1
[M+Na]+ 202.96781 131.5
[M+NH4]+ 198.01241 134.4
[M+K]+ 218.94175 132.4
[M-H]- 178.97131 128.1
[M+Na-2H]- 200.95326 131.2
[M]+ 179.97804 128.3
[M]- 179.97914 128.3
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