CID 154699596

Ns00117352

Structural Information

Molecular Formula
C9H12F5NO5S
SMILES
CC(=O)NC(CS(=O)C(C(C(F)F)OCF)(F)F)C(=O)O
InChI
InChI=1S/C9H12F5NO5S/c1-4(16)15-5(8(17)18)2-21(19)9(13,14)6(7(11)12)20-3-10/h5-7H,2-3H2,1H3,(H,15,16)(H,17,18)
InChIKey
FNTSAOIDRZFDOF-UHFFFAOYSA-N
Compound name
2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.03564 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.04292 163.6
[M+Na]+ 364.02486 167.2
[M-H]- 340.02836 155.1
[M+NH4]+ 359.06946 175.2
[M+K]+ 379.99880 166.2
[M+H-H2O]+ 324.03290 153.5
[M+HCOO]- 386.03384 169.3
[M+CH3COO]- 400.04949 208.4
[M+Na-2H]- 362.01031 158.1
[M]+ 341.03509 159.9
[M]- 341.03619 159.9
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.