CID 79426404

5,5,5-trifluoro-2,2-dimethylpentanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.07112 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.07840 135.3
[M+Na]+ 207.06034 142.8
[M-H]- 183.06384 130.6
[M+NH4]+ 202.10494 154.6
[M+K]+ 223.03428 141.8
[M+H-H2O]+ 167.06838 129.4
[M+HCOO]- 229.06932 150.7
[M+CH3COO]- 243.08497 179.8
[M+Na-2H]- 205.04579 140.0
[M]+ 184.07057 131.7
[M]- 184.07167 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

No patent data available for this compound.