CID 46217844

1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

Structural Information

Molecular Formula
C11H4BrF9O
SMILES
C1=CC(=CC=C1C(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)Br
InChI
InChI=1S/C11H4BrF9O/c12-6-3-1-5(2-4-6)7(22)8(13,14)9(15,16)10(17,18)11(19,20)21/h1-4H
InChIKey
CMWUIULMDIUGCK-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

401.93018 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.93746 183.9
[M+Na]+ 424.91940 196.2
[M-H]- 400.92290 179.7
[M+NH4]+ 419.96400 198.1
[M+K]+ 440.89334 183.3
[M+H-H2O]+ 384.92744 177.4
[M+HCOO]- 446.92838 189.3
[M+CH3COO]- 460.94403 215.4
[M+Na-2H]- 422.90485 186.5
[M]+ 401.92963 189.0
[M]- 401.93073 189.0
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

No patent data available for this compound.