CID 46201164

Refchem:519769

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]+ 193.022256 137.1
[M+Na]+ 215.004198 147.0
[M-H]- 191.007704 140.1
[M+NH4]+ 210.048803 160.1
[M+K]+ 230.978138 137.7
[M+H-H2O]+ 175.012240 137.8
[M+HCOO]- 237.013181 155.6
[M+CH3COO]- 251.028831 184.4
[M+Na-2H]- 212.989646 141.0
[M]+ 192.01443142 155.8
[M]- 192.01552858 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.