CID 22747

1,4-dibromo-2,3-butanedione

Structural Information

Molecular Formula
C4H4Br2O2
SMILES
C(C(=O)C(=O)CBr)Br
InChI
InChI=1S/C4H4Br2O2/c5-1-3(7)4(8)2-6/h1-2H2
InChIKey
RZMOICJDRADLCT-UHFFFAOYSA-N
Compound name
1,4-dibromobutane-2,3-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

443
Patents

241.8578 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.86508 128.4
[M+Na]+ 264.84702 139.2
[M-H]- 240.85052 132.7
[M+NH4]+ 259.89162 149.0
[M+K]+ 280.82096 124.4
[M+H-H2O]+ 224.85506 136.5
[M+HCOO]- 286.85600 143.9
[M+CH3COO]- 300.87165 195.2
[M+Na-2H]- 262.83247 135.1
[M]+ 241.85725 162.3
[M]- 241.85835 162.3
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