CID 9548755

Rac-(3r,5r)-thiomorpholine-3,5-dicarboxylic acid

Structural Information

Molecular Formula
C6H9NO4S
SMILES
C1[C@H](N[C@@H](CS1)C(=O)O)C(=O)O
InChI
InChI=1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4-/m0/s1
InChIKey
MHRLWUPLSHYLOK-IMJSIDKUSA-N
Compound name
(3R,5R)-thiomorpholine-3,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

1401
Patents

191.02522 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.03250 138.2
[M+Na]+ 214.01444 143.0
[M-H]- 190.01794 135.8
[M+NH4]+ 209.05904 154.2
[M+K]+ 229.98838 140.5
[M+H-H2O]+ 174.02248 132.8
[M+HCOO]- 236.02342 147.4
[M+CH3COO]- 250.03907 171.8
[M+Na-2H]- 211.99989 137.7
[M]+ 191.02467 133.4
[M]- 191.02577 133.4
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.