CID 689016

1-[(2s)-3-(acetylthio)-2-methyl-1-oxopropyl]-l-proline

Structural Information

Molecular Formula
C11H17NO4S
SMILES
C[C@H](CSC(=O)C)C(=O)N1CCC[C@H]1C(=O)O
InChI
InChI=1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7-,9+/m1/s1
InChIKey
ZNQRGUYIKSRYCI-APPZFPTMSA-N
Compound name
(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

45
Patents

259.08783 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.09511 160.5
[M+Na]+ 282.07705 165.0
[M-H]- 258.08055 160.8
[M+NH4]+ 277.12165 177.2
[M+K]+ 298.05099 163.8
[M+H-H2O]+ 242.08509 154.7
[M+HCOO]- 304.08603 171.5
[M+CH3COO]- 318.10168 190.9
[M+Na-2H]- 280.06250 155.0
[M]+ 259.08728 161.4
[M]- 259.08838 161.4
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.