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

62
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 140.9
[M+Na]+ 229.01984 150.9
[M-H]- 205.02334 143.6
[M+NH4]+ 224.06444 163.5
[M+K]+ 244.99378 140.6
[M+H-H2O]+ 189.02788 141.4
[M+HCOO]- 251.02882 161.0
[M+CH3COO]- 265.04447 185.6
[M+Na-2H]- 227.00529 146.7
[M]+ 206.03007 161.2
[M]- 206.03117 161.2
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