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
2
Annotation Hits

2
References

99
Patents

259.08783 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.095106 160.5
[M+Na]+ 282.077048 165.0
[M-H]- 258.080554 160.8
[M+NH4]+ 277.121653 177.2
[M+K]+ 298.050988 163.8
[M+H-H2O]+ 242.085090 154.7
[M+HCOO]- 304.086031 171.5
[M+CH3COO]- 318.101681 190.9
[M+Na-2H]- 280.062496 155.0
[M]+ 259.08728142 161.4
[M]- 259.08837858 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

literature stripe

Patent stripe

patents stripe