CID 12531590

3-fluoro-3-methylbutan-2-one

Structural Information

Molecular Formula
C5H9FO
SMILES
CC(=O)C(C)(C)F
InChI
InChI=1S/C5H9FO/c1-4(7)5(2,3)6/h1-3H3
InChIKey
RYPJPIBQBIHZJB-UHFFFAOYSA-N
Compound name
3-fluoro-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2638
Patents

104.06374 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.07102 117.2
[M+Na]+ 127.05296 125.5
[M-H]- 103.05646 116.8
[M+NH4]+ 122.09756 140.6
[M+K]+ 143.02690 125.9
[M+H-H2O]+ 87.061000 113.1
[M+HCOO]- 149.06194 138.3
[M+CH3COO]- 163.07759 169.1
[M+Na-2H]- 125.03841 123.9
[M]+ 104.06319 116.6
[M]- 104.06429 116.6
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

patents stripe