CID 21236550

2,2,3,3,4,4,4-heptafluoro-1-(4-methylphenyl)butan-1-one

Structural Information

Molecular Formula
C11H7F7O
SMILES
CC1=CC=C(C=C1)C(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H7F7O/c1-6-2-4-7(5-3-6)8(19)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3
InChIKey
LAXSGZOZXFTLFG-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,4-heptafluoro-1-(4-methylphenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

288.0385 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04578 153.6
[M+Na]+ 311.02772 162.9
[M-H]- 287.03122 148.8
[M+NH4]+ 306.07232 169.0
[M+K]+ 327.00166 159.2
[M+H-H2O]+ 271.03576 142.9
[M+HCOO]- 333.03670 164.6
[M+CH3COO]- 347.05235 201.0
[M+Na-2H]- 309.01317 157.0
[M]+ 288.03795 144.1
[M]- 288.03905 144.1
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