CID 165362494

6:2 uftoh-scys

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

2
Annotation Hits: 0
References: 0
Patents: 445.02057 Da
Monoisotopic Mass: 0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	446.027846	178.9
[M+Na]+	468.009788	183.4
[M-H]-	444.013294	170.7
[M+NH4]+	463.054393	171.4
[M+K]+	483.983728	179.1
[M+H-H2O]+	428.017830	165.8
[M+HCOO]-	490.018771	175.8
[M+CH3COO]-	504.034421	223.3
[M+Na-2H]-	465.995236	176.1
[M]+	445.02002142	162.3
[M]-	445.02111858	162.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.