CID 13441439

2-bromohexan-3-one

Structural Information

Molecular Formula
C6H11BrO
SMILES
CCCC(=O)C(C)Br
InChI
InChI=1S/C6H11BrO/c1-3-4-6(8)5(2)7/h5H,3-4H2,1-2H3
InChIKey
SCOFXRPWXQJAEX-UHFFFAOYSA-N
Compound name
2-bromohexan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 132.1
[M+Na]+ 200.98855 142.6
[M-H]- 176.99205 135.3
[M+NH4]+ 196.03315 155.7
[M+K]+ 216.96249 133.3
[M+H-H2O]+ 160.99659 133.0
[M+HCOO]- 222.99753 151.9
[M+CH3COO]- 237.01318 180.8
[M+Na-2H]- 198.97400 137.8
[M]+ 177.99878 151.1
[M]- 177.99988 151.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe