CID 69952

1,3-dibromoacetone

Structural Information

Molecular Formula
C3H4Br2O
SMILES
C(C(=O)CBr)Br
InChI
InChI=1S/C3H4Br2O/c4-1-3(6)2-5/h1-2H2
InChIKey
LQQKDSXCDXHLLF-UHFFFAOYSA-N
Compound name
1,3-dibromopropan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

3426
Patents

213.86288 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.870156 122.8
[M+Na]+ 236.852098 134.2
[M-H]- 212.855604 127.3
[M+NH4]+ 231.896703 144.6
[M+K]+ 252.826038 119.5
[M+H-H2O]+ 196.860140 131.4
[M+HCOO]- 258.861081 139.2
[M+CH3COO]- 272.876731 191.5
[M+Na-2H]- 234.837546 131.1
[M]+ 213.86233142 156.6
[M]- 213.86342858 156.6
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