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

16
Patents

170.05547 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.062746 130.8
[M+Na]+ 193.044688 137.9
[M-H]- 169.048194 126.1
[M+NH4]+ 188.089293 150.4
[M+K]+ 209.018628 137.6
[M+H-H2O]+ 153.052730 124.6
[M+HCOO]- 215.053671 146.1
[M+CH3COO]- 229.069321 178.1
[M+Na-2H]- 191.030136 132.7
[M]+ 170.05492142 126.1
[M]- 170.05601858 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