CID 154700145

Ns00117854

Structural Information

Molecular Formula
C9H12F5NO4S
SMILES
CC(=O)N[C@@H](CSC([C@H](C(F)F)OCF)(F)F)C(=O)O
InChI
InChI=1S/C9H12F5NO4S/c1-4(16)15-5(8(17)18)2-20-9(13,14)6(7(11)12)19-3-10/h5-7H,2-3H2,1H3,(H,15,16)(H,17,18)/t5-,6-/m0/s1
InChIKey
ZONTWFMTDBGILI-WDSKDSINSA-N
Compound name
(2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.0407 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.04798 162.5
[M+Na]+ 348.02992 166.2
[M-H]- 324.03342 153.9
[M+NH4]+ 343.07452 174.9
[M+K]+ 364.00386 164.6
[M+H-H2O]+ 308.03796 152.3
[M+HCOO]- 370.03890 168.7
[M+CH3COO]- 384.05455 206.2
[M+Na-2H]- 346.01537 157.6
[M]+ 325.04015 158.5
[M]- 325.04125 158.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.