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 137.1
[M+Na]+ 215.00420 147.0
[M-H]- 191.00770 140.1
[M+NH4]+ 210.04880 160.1
[M+K]+ 230.97814 137.7
[M+H-H2O]+ 175.01224 137.8
[M+HCOO]- 237.01318 155.6
[M+CH3COO]- 251.02883 184.4
[M+Na-2H]- 212.98965 141.0
[M]+ 192.01443 155.8
[M]- 192.01553 155.8
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.