CID 23236213

3-methyl-2-(trifluoromethyl)butanoic acid

Structural Information

Molecular Formula
C6H9F3O2
SMILES
CC(C)C(C(=O)O)C(F)(F)F
InChI
InChI=1S/C6H9F3O2/c1-3(2)4(5(10)11)6(7,8)9/h3-4H,1-2H3,(H,10,11)
InChIKey
NDZIGRYCYVFRGQ-UHFFFAOYSA-N
Compound name
3-methyl-2-(trifluoromethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

170.05547 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.06275 130.8
[M+Na]+ 193.04469 137.9
[M-H]- 169.04819 126.1
[M+NH4]+ 188.08929 150.4
[M+K]+ 209.01863 137.6
[M+H-H2O]+ 153.05273 124.6
[M+HCOO]- 215.05367 146.1
[M+CH3COO]- 229.06932 178.1
[M+Na-2H]- 191.03014 132.7
[M]+ 170.05492 126.1
[M]- 170.05602 126.1
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