CID 167728440

En300-45203112

Structural Information

Molecular Formula
C11H16F3NO4S
SMILES
CC(C)(C)OC(=O)N[C@]1(C[C@H](SC1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H16F3NO4S/c1-9(2,3)19-8(18)15-10(7(16)17)4-6(20-5-10)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18)(H,16,17)/t6-,10-/m0/s1
InChIKey
IJMIAPWOQZXZME-WKEGUHRASA-N
Compound name
(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.07523 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08251 165.3
[M+Na]+ 338.06445 170.6
[M-H]- 314.06795 163.0
[M+NH4]+ 333.10905 182.8
[M+K]+ 354.03839 169.1
[M+H-H2O]+ 298.07249 159.4
[M+HCOO]- 360.07343 174.1
[M+CH3COO]- 374.08908 199.3
[M+Na-2H]- 336.04990 165.4
[M]+ 315.07468 162.5
[M]- 315.07578 162.5
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.