CID 119224

6367-98-2

Structural Information

Molecular Formula
C5H11NO3S
SMILES
C(CSC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
InChIKey
MWFRVMDVLYIXJF-BYPYZUCNSA-N
Compound name
(2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2830
Patents

165.04596 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.053236 134.6
[M+Na]+ 188.035178 139.8
[M-H]- 164.038684 131.4
[M+NH4]+ 183.079783 153.3
[M+K]+ 204.009118 137.9
[M+H-H2O]+ 148.043220 129.3
[M+HCOO]- 210.044161 149.2
[M+CH3COO]- 224.059811 173.9
[M+Na-2H]- 186.020626 134.5
[M]+ 165.04541142 134.0
[M]- 165.04650858 134.0
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