CID 43370351

1-(2-fluorophenyl)-4,4-dimethylpentan-3-one

Structural Information

Molecular Formula
C13H17FO
SMILES
CC(C)(C)C(=O)CCC1=CC=CC=C1F
InChI
InChI=1S/C13H17FO/c1-13(2,3)12(15)9-8-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3
InChIKey
RIFAVEIZJUVNRK-UHFFFAOYSA-N
Compound name
1-(2-fluorophenyl)-4,4-dimethylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

208.12634 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.13362 146.3
[M+Na]+ 231.11556 153.6
[M-H]- 207.11906 148.6
[M+NH4]+ 226.16016 165.6
[M+K]+ 247.08950 151.2
[M+H-H2O]+ 191.12360 140.0
[M+HCOO]- 253.12454 166.4
[M+CH3COO]- 267.14019 188.9
[M+Na-2H]- 229.10101 150.6
[M]+ 208.12579 146.5
[M]- 208.12689 146.5
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