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]+ 274.08968 154.0
[M+Na]+ 296.07162 158.9
[M-H]- 272.07512 147.6
[M+NH4]+ 291.11622 168.3
[M+K]+ 312.04556 159.3
[M+H-H2O]+ 256.07966 147.3
[M+HCOO]- 318.08060 166.3
[M+CH3COO]- 332.09625 194.3
[M+Na-2H]- 294.05707 154.4
[M]+ 273.08185 149.9
[M]- 273.08295 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