CID 108091

98025-31-1

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

18
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

patents stripe