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
1
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]+ 322.03670 161.8
[M+Na]+ 344.01864 165.1
[M-H]- 320.02214 154.5
[M+NH4]+ 339.06324 174.1
[M+K]+ 359.99258 163.9
[M+H-H2O]+ 304.02668 152.2
[M+HCOO]- 366.02762 169.1
[M+CH3COO]- 380.04327 204.9
[M+Na-2H]- 342.00409 154.4
[M]+ 321.02887 158.5
[M]- 321.02997 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.