CID 21149853

2,5-piperidinedicarboxylic acid, 1-(3-mercapto-1-oxopropyl)-, cis-

Structural Information

Molecular Formula
C10H15NO5S
SMILES
C1C[C@H](N(C[C@H]1C(=O)O)C(=O)CCS)C(=O)O
InChI
InChI=1S/C10H15NO5S/c12-8(3-4-17)11-5-6(9(13)14)1-2-7(11)10(15)16/h6-7,17H,1-5H2,(H,13,14)(H,15,16)/t6-,7-/m0/s1
InChIKey
AHFWOUJFFPZGTD-BQBZGAKWSA-N
Compound name
(2S,5S)-1-(3-sulfanylpropanoyl)piperidine-2,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

261.0671 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.07438 156.0
[M+Na]+ 284.05632 160.2
[M-H]- 260.05982 154.7
[M+NH4]+ 279.10092 170.0
[M+K]+ 300.03026 158.2
[M+H-H2O]+ 244.06436 150.0
[M+HCOO]- 306.06530 164.8
[M+CH3COO]- 320.08095 189.2
[M+Na-2H]- 282.04177 152.6
[M]+ 261.06655 155.0
[M]- 261.06765 155.0
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

patents stripe