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]+ 180.98587 129.5
[M+Na]+ 202.96781 140.6
[M-H]- 178.97131 132.7
[M+NH4]+ 198.01241 153.0
[M+K]+ 218.94175 131.5
[M+H-H2O]+ 162.97585 130.3
[M+HCOO]- 224.97679 150.7
[M+CH3COO]- 238.99244 178.9
[M+Na-2H]- 200.95326 136.9
[M]+ 179.97804 150.1
[M]- 179.97914 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