CID 132540062

3-bromo-2,2-difluoro-1-(4-nitrophenyl)propan-1-one

Structural Information

Molecular Formula
C9H6BrF2NO3
SMILES
C1=CC(=CC=C1C(=O)C(CBr)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C9H6BrF2NO3/c10-5-9(11,12)8(14)6-1-3-7(4-2-6)13(15)16/h1-4H,5H2
InChIKey
OKIXSDURWBUHQN-UHFFFAOYSA-N
Compound name
3-bromo-2,2-difluoro-1-(4-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.94992 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.957196 154.8
[M+Na]+ 315.939138 165.4
[M-H]- 291.942644 158.7
[M+NH4]+ 310.983743 173.0
[M+K]+ 331.913078 150.5
[M+H-H2O]+ 275.947180 157.2
[M+HCOO]- 337.948121 173.8
[M+CH3COO]- 351.963771 191.2
[M+Na-2H]- 313.924586 162.2
[M]+ 292.94937142 170.4
[M]- 292.95046858 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

No patent data available for this compound.