CID 170018

S,s-(2-hydroxyethyl)thiocysteine

Structural Information

Molecular Formula
C5H11NO3S2
SMILES
C(CSSC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
InChIKey
YPUBRSXDQSFQBA-BYPYZUCNSA-N
Compound name
(2R)-2-amino-3-(2-hydroxyethyldisulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

74
Patents

197.01804 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.025316 139.1
[M+Na]+ 220.007258 143.7
[M-H]- 196.010764 135.2
[M+NH4]+ 215.051863 156.2
[M+K]+ 235.981198 139.9
[M+H-H2O]+ 180.015300 133.3
[M+HCOO]- 242.016241 147.4
[M+CH3COO]- 256.031891 178.8
[M+Na-2H]- 217.992706 137.3
[M]+ 197.01749142 139.1
[M]- 197.01858858 139.1
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