CID 108091

S-(1,2,2-trichlorovinyl)-l-cysteine

Structural Information

Molecular Formula
C5H6Cl3NO2S
SMILES
C([C@@H](C(=O)O)N)SC(=C(Cl)Cl)Cl
InChI
InChI=1S/C5H6Cl3NO2S/c6-3(7)4(8)12-1-2(9)5(10)11/h2H,1,9H2,(H,10,11)/t2-/m0/s1
InChIKey
AVUYBPJIKGDENR-REOHCLBHSA-N
Compound name
(2R)-2-amino-3-(1,2,2-trichloroethenylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

248.91849 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.92577 142.5
[M+Na]+ 271.90771 148.8
[M-H]- 247.91121 140.2
[M+NH4]+ 266.95231 159.8
[M+K]+ 287.88165 143.6
[M+H-H2O]+ 231.91575 141.5
[M+HCOO]- 293.91669 142.6
[M+CH3COO]- 307.93234 188.6
[M+Na-2H]- 269.89316 139.6
[M]+ 248.91794 143.3
[M]- 248.91904 143.3
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.