CID 2782446

5,5,5-trifluoropentanoic acid

Structural Information

Molecular Formula
C5H7F3O2
SMILES
C(CC(=O)O)CC(F)(F)F
InChI
InChI=1S/C5H7F3O2/c6-5(7,8)3-1-2-4(9)10/h1-3H2,(H,9,10)
InChIKey
RUEXKRNFAABHHU-UHFFFAOYSA-N
Compound name
5,5,5-trifluoropentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

554
Patents

156.03981 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04709 126.8
[M+Na]+ 179.02903 134.7
[M-H]- 155.03253 122.0
[M+NH4]+ 174.07363 147.1
[M+K]+ 195.00297 133.7
[M+H-H2O]+ 139.03707 120.5
[M+HCOO]- 201.03801 144.4
[M+CH3COO]- 215.05366 173.3
[M+Na-2H]- 177.01448 131.6
[M]+ 156.03926 123.0
[M]- 156.04036 123.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe