CID 43186928

1-(2-bromophenyl)-4,4,4-trifluoro-1,3-butanedione

Structural Information

Molecular Formula
C10H6BrF3O2
SMILES
C1=CC=C(C(=C1)C(=O)CC(=O)C(F)(F)F)Br
InChI
InChI=1S/C10H6BrF3O2/c11-7-4-2-1-3-6(7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
InChIKey
GOHPFCXEXBKPLP-UHFFFAOYSA-N
Compound name
1-(2-bromophenyl)-4,4,4-trifluorobutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

293.95032 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.95760 155.1
[M+Na]+ 316.93954 166.7
[M-H]- 292.94304 157.8
[M+NH4]+ 311.98414 174.0
[M+K]+ 332.91348 155.2
[M+H-H2O]+ 276.94758 153.0
[M+HCOO]- 338.94852 171.1
[M+CH3COO]- 352.96417 196.9
[M+Na-2H]- 314.92499 159.2
[M]+ 293.94977 170.4
[M]- 293.95087 170.4
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

patents stripe