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]+ 293.95720 154.8
[M+Na]+ 315.93914 165.4
[M-H]- 291.94264 158.7
[M+NH4]+ 310.98374 173.0
[M+K]+ 331.91308 150.5
[M+H-H2O]+ 275.94718 157.2
[M+HCOO]- 337.94812 173.8
[M+CH3COO]- 351.96377 191.2
[M+Na-2H]- 313.92459 162.2
[M]+ 292.94937 170.4
[M]- 292.95047 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.