CID 154699710

Ns00117451

Structural Information

Molecular Formula
C9H11F4NO5S
SMILES
CC(=O)N[C@@H](CS(=O)/C(=C(\C(F)F)/OCF)/F)C(=O)O
InChI
InChI=1S/C9H11F4NO5S/c1-4(15)14-5(9(16)17)2-20(18)8(13)6(7(11)12)19-3-10/h5,7H,2-3H2,1H3,(H,14,15)(H,16,17)/b8-6+/t5-,20?/m0/s1
InChIKey
JMSBQPHJPYIRCM-VBWAOCSMSA-N
Compound name
(2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

321.02942 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.036696 161.8
[M+Na]+ 344.018638 165.1
[M-H]- 320.022144 154.5
[M+NH4]+ 339.063243 174.1
[M+K]+ 359.992578 163.9
[M+H-H2O]+ 304.026680 152.2
[M+HCOO]- 366.027621 169.1
[M+CH3COO]- 380.043271 204.9
[M+Na-2H]- 342.004086 154.4
[M]+ 321.02887142 158.5
[M]- 321.02996858 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.