CID 23044446

2-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-3-hydroxybutanoic acid

Structural Information

Molecular Formula
C9H14F3NO5
SMILES
CC(C)(C)OC(=O)NC(C(C(F)(F)F)O)C(=O)O
InChI
InChI=1S/C9H14F3NO5/c1-8(2,3)18-7(17)13-4(6(15)16)5(14)9(10,11)12/h4-5,14H,1-3H3,(H,13,17)(H,15,16)
InChIKey
GZYYVNMZOFVOCW-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

273.0824 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.089676 154.0
[M+Na]+ 296.071618 158.9
[M-H]- 272.075124 147.6
[M+NH4]+ 291.116223 168.3
[M+K]+ 312.045558 159.3
[M+H-H2O]+ 256.079660 147.3
[M+HCOO]- 318.080601 166.3
[M+CH3COO]- 332.096251 194.3
[M+Na-2H]- 294.057066 154.4
[M]+ 273.08185142 149.9
[M]- 273.08294858 149.9
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