CID 59706993

5,5,5-trifluoro-3,3-dimethylpentanoic acid

Structural Information

Molecular Formula
C7H11F3O2
SMILES
CC(C)(CC(=O)O)CC(F)(F)F
InChI
InChI=1S/C7H11F3O2/c1-6(2,3-5(11)12)4-7(8,9)10/h3-4H2,1-2H3,(H,11,12)
InChIKey
LUPNEMLJXBGHET-UHFFFAOYSA-N
Compound name
5,5,5-trifluoro-3,3-dimethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

184.07112 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.078396 135.3
[M+Na]+ 207.060338 142.8
[M-H]- 183.063844 130.6
[M+NH4]+ 202.104943 154.6
[M+K]+ 223.034278 141.8
[M+H-H2O]+ 167.068380 129.4
[M+HCOO]- 229.069321 150.7
[M+CH3COO]- 243.084971 179.8
[M+Na-2H]- 205.045786 140.0
[M]+ 184.07057142 131.7
[M]- 184.07166858 131.7
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