CID 13142

3-bromo-2-butanone

Structural Information

Molecular Formula
C4H7BrO
SMILES
CC(C(=O)C)Br
InChI
InChI=1S/C4H7BrO/c1-3(5)4(2)6/h3H,1-2H3
InChIKey
BNBOUFHCTIFWHN-UHFFFAOYSA-N
Compound name
3-bromobutan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1170
Patents

149.96803 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.97531 122.6
[M+Na]+ 172.95725 134.0
[M-H]- 148.96075 126.2
[M+NH4]+ 168.00185 147.3
[M+K]+ 188.93119 125.1
[M+H-H2O]+ 132.96529 123.9
[M+HCOO]- 194.96623 143.0
[M+CH3COO]- 208.98188 175.1
[M+Na-2H]- 170.94270 129.4
[M]+ 149.96748 140.9
[M]- 149.96858 140.9
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