CID 165362494

Dtxsid601348631

Structural Information

Molecular Formula
C11H10F11NO3S
SMILES
C(/C=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\SCC(C(=O)O)N)O
InChI
InChI=1S/C11H10F11NO3S/c12-7(13,5(1-2-24)27-3-4(23)6(25)26)8(14,15)9(16,17)10(18,19)11(20,21)22/h1,4,24H,2-3,23H2,(H,25,26)/b5-1-
InChIKey
JTWJADUWMOGXIF-KTAJNNJTSA-N
Compound name
2-amino-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-hydroxyoct-2-en-3-yl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.02057 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.02785 178.9
[M+Na]+ 468.00979 183.4
[M-H]- 444.01329 170.7
[M+NH4]+ 463.05439 171.4
[M+K]+ 483.98373 179.1
[M+H-H2O]+ 428.01783 165.8
[M+HCOO]- 490.01877 175.8
[M+CH3COO]- 504.03442 223.3
[M+Na-2H]- 465.99524 176.1
[M]+ 445.02002 162.3
[M]- 445.02112 162.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.