CID 59706994

5,5,5-trifluoro-4-methylpentanoic acid

Structural Information

Molecular Formula
C6H9F3O2
SMILES
CC(CCC(=O)O)C(F)(F)F
InChI
InChI=1S/C6H9F3O2/c1-4(6(7,8)9)2-3-5(10)11/h4H,2-3H2,1H3,(H,10,11)
InChIKey
FJEWRXJSGOEVHT-UHFFFAOYSA-N
Compound name
5,5,5-trifluoro-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

170.05547 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.062746 131.3
[M+Na]+ 193.044688 138.6
[M-H]- 169.048194 126.5
[M+NH4]+ 188.089293 151.0
[M+K]+ 209.018628 137.8
[M+H-H2O]+ 153.052730 124.9
[M+HCOO]- 215.053671 147.6
[M+CH3COO]- 229.069321 177.2
[M+Na-2H]- 191.030136 134.4
[M]+ 170.05492142 127.2
[M]- 170.05601858 127.2
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