CID 21149852

94769-28-5

Structural Information

Molecular Formula
C12H17NO6S
SMILES
CC(=O)SCCC(=O)N1C[C@H](CC[C@H]1C(=O)O)C(=O)O
InChI
InChI=1S/C12H17NO6S/c1-7(14)20-5-4-10(15)13-6-8(11(16)17)2-3-9(13)12(18)19/h8-9H,2-6H2,1H3,(H,16,17)(H,18,19)/t8-,9-/m0/s1
InChIKey
DOCRUVNONSPWGF-IUCAKERBSA-N
Compound name
(2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.07767 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08495 165.7
[M+Na]+ 326.06689 168.9
[M-H]- 302.07039 164.1
[M+NH4]+ 321.11149 177.8
[M+K]+ 342.04083 167.1
[M+H-H2O]+ 286.07493 159.5
[M+HCOO]- 348.07587 173.3
[M+CH3COO]- 362.09152 196.9
[M+Na-2H]- 324.05234 160.7
[M]+ 303.07712 165.5
[M]- 303.07822 165.5
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.