CID 344911

3-bromo-3-methyl-2-butanone

Structural Information

Molecular Formula
C5H9BrO
SMILES
CC(=O)C(C)(C)Br
InChI
InChI=1S/C5H9BrO/c1-4(7)5(2,3)6/h1-3H3
InChIKey
XHCWDDGZFBAXRT-UHFFFAOYSA-N
Compound name
3-bromo-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

445
Patents

163.98367 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.990946 127.0
[M+Na]+ 186.972888 138.7
[M-H]- 162.976394 130.6
[M+NH4]+ 182.017493 151.4
[M+K]+ 202.946828 129.5
[M+H-H2O]+ 146.980930 128.7
[M+HCOO]- 208.981871 146.6
[M+CH3COO]- 222.997521 177.4
[M+Na-2H]- 184.958336 135.1
[M]+ 163.98312142 145.9
[M]- 163.98421858 145.9
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