CID 11084464

1-bromo-4-methylpentan-2-one

Structural Information

Molecular Formula
C6H11BrO
SMILES
CC(C)CC(=O)CBr
InChI
InChI=1S/C6H11BrO/c1-5(2)3-6(8)4-7/h5H,3-4H2,1-2H3
InChIKey
HCJUXWODMAMVGQ-UHFFFAOYSA-N
Compound name
1-bromo-4-methylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

163
Patents

177.99933 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.00661 130.1
[M+Na]+ 200.98855 131.5
[M+NH4]+ 196.03315 134.7
[M+K]+ 216.96249 132.6
[M-H]- 176.99205 128.4
[M+Na-2H]- 198.97400 131.2
[M]+ 177.99878 128.5
[M]- 177.99988 128.5
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