CID 155972998

2,2,5,5-tetrafluorocycloheptan-1-one

Structural Information

Molecular Formula
C7H8F4O
SMILES
C1CC(CCC(C1=O)(F)F)(F)F
InChI
InChI=1S/C7H8F4O/c8-6(9)2-1-5(12)7(10,11)4-3-6/h1-4H2
InChIKey
DDQBZQNMHJNVKY-UHFFFAOYSA-N
Compound name
2,2,5,5-tetrafluorocycloheptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.05113 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.05841 119.1
[M+Na]+ 207.04035 126.2
[M-H]- 183.04385 119.3
[M+NH4]+ 202.08495 141.2
[M+K]+ 223.01429 128.0
[M+H-H2O]+ 167.04839 112.9
[M+HCOO]- 229.04933 135.7
[M+CH3COO]- 243.06498 182.2
[M+Na-2H]- 205.02580 124.5
[M]+ 184.05058 108.6
[M]- 184.05168 108.6
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.