CID 25202009

Sulfoethylcysteine

Structural Information

Molecular Formula
C5H11NO5S2
SMILES
C(CS(=O)(=O)O)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C5H11NO5S2/c6-4(5(7)8)3-12-1-2-13(9,10)11/h4H,1-3,6H2,(H,7,8)(H,9,10,11)/t4-/m0/s1
InChIKey
BVNVKGQFBDNXFU-BYPYZUCNSA-N
Compound name
(2R)-2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

229.00786 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.01514 145.8
[M+Na]+ 251.99708 150.6
[M-H]- 228.00058 141.9
[M+NH4]+ 247.04168 161.4
[M+K]+ 267.97102 146.9
[M+H-H2O]+ 212.00512 140.2
[M+HCOO]- 274.00606 153.6
[M+CH3COO]- 288.02171 181.8
[M+Na-2H]- 249.98253 145.4
[M]+ 229.00731 146.7
[M]- 229.00841 146.7
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.