CID 21600538

Methyl 4,4,4-trifluoro-2-hydroxybutanoate

Structural Information

Molecular Formula
C5H7F3O3
SMILES
COC(=O)C(CC(F)(F)F)O
InChI
InChI=1S/C5H7F3O3/c1-11-4(10)3(9)2-5(6,7)8/h3,9H,2H2,1H3
InChIKey
XHVOFNSEBVKBAK-UHFFFAOYSA-N
Compound name
methyl 4,4,4-trifluoro-2-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

172.03473 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.042006 129.6
[M+Na]+ 195.023948 137.3
[M-H]- 171.027454 124.9
[M+NH4]+ 190.068553 149.2
[M+K]+ 210.997888 137.3
[M+H-H2O]+ 155.031990 123.2
[M+HCOO]- 217.032931 146.5
[M+CH3COO]- 231.048581 175.5
[M+Na-2H]- 193.009396 133.2
[M]+ 172.03418142 126.5
[M]- 172.03527858 126.5
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