CID 3015323

1-bromooctan-2-one

Structural Information

Molecular Formula
C8H15BrO
SMILES
CCCCCCC(=O)CBr
InChI
InChI=1S/C8H15BrO/c1-2-3-4-5-6-8(10)7-9/h2-7H2,1H3
InChIKey
YVQBIERXAUCGHI-UHFFFAOYSA-N
Compound name
1-bromooctan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

206.03062 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.03790 140.2
[M+Na]+ 229.01984 141.5
[M+NH4]+ 224.06444 144.6
[M+K]+ 244.99378 141.3
[M-H]- 205.02334 138.6
[M+Na-2H]- 227.00529 141.0
[M]+ 206.03007 138.6
[M]- 206.03117 138.6
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

patents stripe