CID 10953880

1-bromobutane-2,3-dione

Structural Information

Molecular Formula
C4H5BrO2
SMILES
CC(=O)C(=O)CBr
InChI
InChI=1S/C4H5BrO2/c1-3(6)4(7)2-5/h2H2,1H3
InChIKey
HOJZUQSKSVMXON-UHFFFAOYSA-N
Compound name
1-bromobutane-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

193
Patents

163.9473 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.954576 123.4
[M+Na]+ 186.936518 134.9
[M-H]- 162.940024 126.9
[M+NH4]+ 181.981123 147.3
[M+K]+ 202.910458 125.9
[M+H-H2O]+ 146.944560 124.5
[M+HCOO]- 208.945501 144.2
[M+CH3COO]- 222.961151 176.0
[M+Na-2H]- 184.921966 130.2
[M]+ 163.94675142 142.4
[M]- 163.94784858 142.4
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