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
1
Annotation Hits

4
References

450
Patents

213.86288 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.87016 124.1
[M+Na]+ 236.85210 135.1
[M-H]- 212.85560 128.6
[M+NH4]+ 231.89670 145.7
[M+K]+ 252.82604 120.7
[M+H-H2O]+ 196.86014 132.6
[M+HCOO]- 258.86108 139.6
[M+CH3COO]- 272.87673 192.2
[M+Na-2H]- 234.83755 131.2
[M]+ 213.86233 157.2
[M]- 213.86343 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