CID 10057869

1-bromopentan-2-one

Structural Information

Molecular Formula
C5H9BrO
SMILES
CCCC(=O)CBr
InChI
InChI=1S/C5H9BrO/c1-2-3-5(7)4-6/h2-4H2,1H3
InChIKey
XNHTZBFSFZSWOO-UHFFFAOYSA-N
Compound name
1-bromopentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

282
Patents

163.98367 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.99095 126.8
[M+Na]+ 186.97289 138.0
[M-H]- 162.97639 130.1
[M+NH4]+ 182.01749 151.0
[M+K]+ 202.94683 128.6
[M+H-H2O]+ 146.98093 128.0
[M+HCOO]- 208.98187 147.9
[M+CH3COO]- 222.99752 177.1
[M+Na-2H]- 184.95834 134.4
[M]+ 163.98312 146.1
[M]- 163.98422 146.1
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