CID 20543349

Sodium 5,5,5-trifluoro-4-hydroxypentanoate

Structural Information

Molecular Formula
C5H7F3O3
SMILES
C(CC(=O)O)C(C(F)(F)F)O
InChI
InChI=1S/C5H7F3O3/c6-5(7,8)3(9)1-2-4(10)11/h3,9H,1-2H2,(H,10,11)
InChIKey
ZRKUGOYMESVCEI-UHFFFAOYSA-N
Compound name
5,5,5-trifluoro-4-hydroxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

172.03473 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.042006 130.1
[M+Na]+ 195.023948 137.3
[M-H]- 171.027454 123.9
[M+NH4]+ 190.068553 148.9
[M+K]+ 210.997888 136.3
[M+H-H2O]+ 155.031990 123.8
[M+HCOO]- 217.032931 145.4
[M+CH3COO]- 231.048581 173.5
[M+Na-2H]- 193.009396 133.2
[M]+ 172.03418142 125.2
[M]- 172.03527858 125.2
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