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]+ 171.06275 131.3
[M+Na]+ 193.04469 138.6
[M-H]- 169.04819 126.5
[M+NH4]+ 188.08929 151.0
[M+K]+ 209.01863 137.8
[M+H-H2O]+ 153.05273 124.9
[M+HCOO]- 215.05367 147.6
[M+CH3COO]- 229.06932 177.2
[M+Na-2H]- 191.03014 134.4
[M]+ 170.05492 127.2
[M]- 170.05602 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