CID 168007621

Chebi:194348

Structural Information

Molecular Formula
C6H11NO4S
SMILES
CC(=O)N[C@@H](C[S@](=O)C)C(=O)O
InChI
InChI=1S/C6H11NO4S/c1-4(8)7-5(6(9)10)3-12(2)11/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/t5-,12+/m0/s1
InChIKey
NOVBJFBGUYOLLL-IXIIUGLYSA-N
Compound name
(2R)-2-acetamido-3-[(R)-methylsulfinyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.04088 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.048156 140.0
[M+Na]+ 216.030098 145.2
[M-H]- 192.033604 138.8
[M+NH4]+ 211.074703 158.3
[M+K]+ 232.004038 144.7
[M+H-H2O]+ 176.038140 134.5
[M+HCOO]- 238.039081 155.0
[M+CH3COO]- 252.054731 181.6
[M+Na-2H]- 214.015546 138.9
[M]+ 193.04033142 141.5
[M]- 193.04142858 141.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.