CID 46201164

4-bromo-2-methylhexan-3-one

Structural Information

Molecular Formula
C7H13BrO
SMILES
CCC(C(=O)C(C)C)Br
InChI
InChI=1S/C7H13BrO/c1-4-6(8)7(9)5(2)3/h5-6H,4H2,1-3H3
InChIKey
XQRWSHBFSKGUNS-UHFFFAOYSA-N
Compound name
4-bromo-2-methylhexan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.01498 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.02226 133.4
[M+Na]+ 215.00420 134.3
[M+NH4]+ 210.04880 137.7
[M+K]+ 230.97814 135.9
[M-H]- 191.00770 131.4
[M+Na-2H]- 212.98965 133.9
[M]+ 192.01443 131.6
[M]- 192.01553 131.6
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

No patent data available for this compound.