CID 432653

1-(4-bromophenyl)butane-1,3-dione

Structural Information

Molecular Formula
C10H9BrO2
SMILES
CC(=O)CC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C10H9BrO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
InChIKey
GIKXMINIUUFRFD-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

239.97859 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.98587 142.7
[M+Na]+ 262.96781 153.7
[M-H]- 238.97131 149.0
[M+NH4]+ 258.01241 163.8
[M+K]+ 278.94175 143.2
[M+H-H2O]+ 222.97585 142.9
[M+HCOO]- 284.97679 163.2
[M+CH3COO]- 298.99244 189.5
[M+Na-2H]- 260.95326 148.3
[M]+ 239.97804 162.0
[M]- 239.97914 162.0
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