CID 12452734

4-bromobutan-2-one

Structural Information

Molecular Formula
C4H7BrO
SMILES
CC(=O)CCBr
InChI
InChI=1S/C4H7BrO/c1-4(6)2-3-5/h2-3H2,1H3
InChIKey
HVVXCLMUSGOZNO-UHFFFAOYSA-N
Compound name
4-bromobutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

137
Patents

149.96803 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.97531 122.4
[M+Na]+ 172.95725 124.4
[M+NH4]+ 168.00185 127.3
[M+K]+ 188.93119 125.1
[M-H]- 148.96075 120.9
[M+Na-2H]- 170.94270 124.2
[M]+ 149.96748 120.9
[M]- 149.96858 120.9
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