CID 12413224

1,3-dibromobutan-2-one

Structural Information

Molecular Formula
C4H6Br2O
SMILES
CC(C(=O)CBr)Br
InChI
InChI=1S/C4H6Br2O/c1-3(6)4(7)2-5/h3H,2H2,1H3
InChIKey
XVMIKRZPDSXBTP-UHFFFAOYSA-N
Compound name
1,3-dibromobutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1371
Patents

227.87854 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.88582 128.3
[M+Na]+ 250.86776 139.0
[M-H]- 226.87126 132.6
[M+NH4]+ 245.91236 149.5
[M+K]+ 266.84170 124.4
[M+H-H2O]+ 210.87580 136.6
[M+HCOO]- 272.87674 143.6
[M+CH3COO]- 286.89239 194.4
[M+Na-2H]- 248.85321 134.9
[M]+ 227.87799 161.7
[M]- 227.87909 161.7
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