CID 9527

Octanoic acid, 3,3-dimethyl-8-fluoro-

Structural Information

Molecular Formula
C10H19FO2
SMILES
CC(C)(CCCCF)CCC(=O)O
InChI
InChI=1S/C10H19FO2/c1-10(2,6-3-4-8-11)7-5-9(12)13/h3-8H2,1-2H3,(H,12,13)
InChIKey
LLJMYCREEQNSLU-UHFFFAOYSA-N
Compound name
8-fluoro-4,4-dimethyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.1369 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.14418 145.1
[M+Na]+ 213.12612 150.8
[M-H]- 189.12962 142.2
[M+NH4]+ 208.17072 164.2
[M+K]+ 229.10006 149.3
[M+H-H2O]+ 173.13416 139.8
[M+HCOO]- 235.13510 163.2
[M+CH3COO]- 249.15075 183.5
[M+Na-2H]- 211.11157 148.4
[M]+ 190.13635 145.8
[M]- 190.13745 145.8
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.