CID 45792245

4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoic acid

Structural Information

Molecular Formula
C8H8F3NO3S
SMILES
CC1=CSC(=N1)C(CC(=O)O)(C(F)(F)F)O
InChI
InChI=1S/C8H8F3NO3S/c1-4-3-16-6(12-4)7(15,2-5(13)14)8(9,10)11/h3,15H,2H2,1H3,(H,13,14)
InChIKey
HSKUOTMNACHDPJ-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.0177 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.02498 149.5
[M+Na]+ 278.00692 157.9
[M-H]- 254.01042 145.8
[M+NH4]+ 273.05152 166.1
[M+K]+ 293.98086 154.9
[M+H-H2O]+ 238.01496 142.2
[M+HCOO]- 300.01590 159.2
[M+CH3COO]- 314.03155 185.2
[M+Na-2H]- 275.99237 150.3
[M]+ 255.01715 147.5
[M]- 255.01825 147.5
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

No patent data available for this compound.