CID 121604334

943926-18-9

Structural Information

Molecular Formula
C9H14F3NO4S
SMILES
CC(C)(C)OC(=O)N[C@@H](CSC(F)(F)F)C(=O)O
InChI
InChI=1S/C9H14F3NO4S/c1-8(2,3)17-7(16)13-5(6(14)15)4-18-9(10,11)12/h5H,4H2,1-3H3,(H,13,16)(H,14,15)/t5-/m0/s1
InChIKey
ADZJWUUZSHOVLW-YFKPBYRVSA-N
Compound name
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

289.05957 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.066846 159.1
[M+Na]+ 312.048788 163.9
[M-H]- 288.052294 153.6
[M+NH4]+ 307.093393 173.8
[M+K]+ 328.022728 162.6
[M+H-H2O]+ 272.056830 151.4
[M+HCOO]- 334.057771 168.0
[M+CH3COO]- 348.073421 197.2
[M+Na-2H]- 310.034236 158.4
[M]+ 289.05902142 158.1
[M]- 289.06011858 158.1
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