CID 61143129

(s)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoic acid

Structural Information

Molecular Formula
C8H12F3NO3
SMILES
CC(C)(C)[C@@H](C(=O)O)NC(=O)C(F)(F)F
InChI
InChI=1S/C8H12F3NO3/c1-7(2,3)4(5(13)14)12-6(15)8(9,10)11/h4H,1-3H3,(H,12,15)(H,13,14)/t4-/m1/s1
InChIKey
FCTPLAZWXGEGKO-SCSAIBSYSA-N
Compound name
(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

227.07693 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.08421 144.5
[M+Na]+ 250.06615 150.7
[M-H]- 226.06965 139.7
[M+NH4]+ 245.11075 161.6
[M+K]+ 266.04009 150.3
[M+H-H2O]+ 210.07419 138.0
[M+HCOO]- 272.07513 159.1
[M+CH3COO]- 286.09078 189.1
[M+Na-2H]- 248.05160 146.7
[M]+ 227.07638 139.7
[M]- 227.07748 139.7
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