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
2
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]+ 326.047976 162.5
[M+Na]+ 348.029918 166.2
[M-H]- 324.033424 153.9
[M+NH4]+ 343.074523 174.9
[M+K]+ 364.003858 164.6
[M+H-H2O]+ 308.037960 152.3
[M+HCOO]- 370.038901 168.7
[M+CH3COO]- 384.054551 206.2
[M+Na-2H]- 346.015366 157.6
[M]+ 325.04015142 158.5
[M]- 325.04124858 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.