CID 5287761

3-methyl-5-sulfo-pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C6H11NO5S
SMILES
C[C@@H]1C[C@@H](N[C@H]1C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m1/s1
InChIKey
PZCKFQRRNSACOM-MROZADKFSA-N
Compound name
(2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.0358 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.04308 142.6
[M+Na]+ 232.02502 149.9
[M-H]- 208.02852 141.0
[M+NH4]+ 227.06962 160.1
[M+K]+ 247.99896 147.3
[M+H-H2O]+ 192.03306 138.3
[M+HCOO]- 254.03400 153.7
[M+CH3COO]- 268.04965 173.6
[M+Na-2H]- 230.01047 142.3
[M]+ 209.03525 141.1
[M]- 209.03635 141.1
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

No patent data available for this compound.