CID 13156

1-bromo-2-butanone

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3313
Patents

149.96803 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.97531 122.1
[M+Na]+ 172.95725 133.7
[M-H]- 148.96075 125.6
[M+NH4]+ 168.00185 146.9
[M+K]+ 188.93119 124.5
[M+H-H2O]+ 132.96529 123.5
[M+HCOO]- 194.96623 143.5
[M+CH3COO]- 208.98188 174.3
[M+Na-2H]- 170.94270 130.2
[M]+ 149.96748 141.1
[M]- 149.96858 141.1
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