CID 11171337

1-bromo-3-hydroxy-3-methylbutan-2-one

Structural Information

Molecular Formula
C5H9BrO2
SMILES
CC(C)(C(=O)CBr)O
InChI
InChI=1S/C5H9BrO2/c1-5(2,8)4(7)3-6/h8H,3H2,1-2H3
InChIKey
UTWKJAQRVLPKFU-UHFFFAOYSA-N
Compound name
1-bromo-3-hydroxy-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

179.97859 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.985866 131.1
[M+Na]+ 202.967808 142.2
[M-H]- 178.971314 133.3
[M+NH4]+ 198.012413 154.0
[M+K]+ 218.941748 132.4
[M+H-H2O]+ 162.975850 132.6
[M+HCOO]- 224.976791 149.4
[M+CH3COO]- 238.992441 176.6
[M+Na-2H]- 200.953256 138.5
[M]+ 179.97804142 149.4
[M]- 179.97913858 149.4
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