CID 105059

S-(1,1,2,2-tetrafluoroethyl)cysteine

Structural Information

Molecular Formula
C5H7F4NO2S
SMILES
C([C@@H](C(=O)O)N)SC(C(F)F)(F)F
InChI
InChI=1S/C5H7F4NO2S/c6-4(7)5(8,9)13-1-2(10)3(11)12/h2,4H,1,10H2,(H,11,12)/t2-/m0/s1
InChIKey
YDRYQBCOLJPFFX-REOHCLBHSA-N
Compound name
(2R)-2-amino-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

39
References

1401
Patents

221.01337 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.02065 138.5
[M+Na]+ 244.00259 144.4
[M-H]- 220.00609 131.5
[M+NH4]+ 239.04719 155.4
[M+K]+ 259.97653 142.3
[M+H-H2O]+ 204.01063 130.1
[M+HCOO]- 266.01157 147.7
[M+CH3COO]- 280.02722 186.6
[M+Na-2H]- 241.98804 136.6
[M]+ 221.01282 132.5
[M]- 221.01392 132.5
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

patents stripe