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]+ 164.95458 123.4
[M+Na]+ 186.93652 134.9
[M-H]- 162.94002 126.9
[M+NH4]+ 181.98112 147.3
[M+K]+ 202.91046 125.9
[M+H-H2O]+ 146.94456 124.5
[M+HCOO]- 208.94550 144.2
[M+CH3COO]- 222.96115 176.0
[M+Na-2H]- 184.92197 130.2
[M]+ 163.94675 142.4
[M]- 163.94785 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.