CID 540118

1,1-dibromoacetone

Structural Information

Molecular Formula
C3H4Br2O
SMILES
CC(=O)C(Br)Br
InChI
InChI=1S/C3H4Br2O/c1-2(6)3(4)5/h3H,1H3
InChIKey
ZABBFAHZPHMIJC-UHFFFAOYSA-N
Compound name
1,1-dibromopropan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

451
Patents

213.86288 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.870156 124.1
[M+Na]+ 236.852098 135.1
[M-H]- 212.855604 128.6
[M+NH4]+ 231.896703 145.7
[M+K]+ 252.826038 120.7
[M+H-H2O]+ 196.860140 132.6
[M+HCOO]- 258.861081 139.6
[M+CH3COO]- 272.876731 192.2
[M+Na-2H]- 234.837546 131.2
[M]+ 213.86233142 157.2
[M]- 213.86342858 157.2
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