CID 80486979

3-cyclobutyl-4,4,4-trifluorobutanoic acid

Structural Information

Molecular Formula
C8H11F3O2
SMILES
C1CC(C1)C(CC(=O)O)C(F)(F)F
InChI
InChI=1S/C8H11F3O2/c9-8(10,11)6(4-7(12)13)5-2-1-3-5/h5-6H,1-4H2,(H,12,13)
InChIKey
OWFSMUOITBHJRT-UHFFFAOYSA-N
Compound name
3-cyclobutyl-4,4,4-trifluorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.07112 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.07840 141.4
[M+Na]+ 219.06034 145.9
[M-H]- 195.06384 139.4
[M+NH4]+ 214.10494 153.2
[M+K]+ 235.03428 147.6
[M+H-H2O]+ 179.06838 129.1
[M+HCOO]- 241.06932 155.3
[M+CH3COO]- 255.08497 184.5
[M+Na-2H]- 217.04579 142.8
[M]+ 196.07057 143.9
[M]- 196.07167 143.9
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.