CID 10012249

3-bromo-2-pentanone

Structural Information

Molecular Formula
C5H9BrO
SMILES
CCC(C(=O)C)Br
InChI
InChI=1S/C5H9BrO/c1-3-5(6)4(2)7/h5H,3H2,1-2H3
InChIKey
VKJQRFXZZVMMGA-UHFFFAOYSA-N
Compound name
3-bromopentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

141
Patents

163.98367 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.99095 127.3
[M+Na]+ 186.97289 138.3
[M-H]- 162.97639 130.7
[M+NH4]+ 182.01749 151.5
[M+K]+ 202.94683 129.2
[M+H-H2O]+ 146.98093 128.5
[M+HCOO]- 208.98187 147.4
[M+CH3COO]- 222.99752 177.9
[M+Na-2H]- 184.95834 133.6
[M]+ 163.98312 146.0
[M]- 163.98422 146.0
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