CID 121552414

1-[(tert-butoxy)carbonyl]-4-methanesulfinylpiperidine-4-carboxylic acid

Structural Information

Molecular Formula
C12H21NO5S
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)O)S(=O)C
InChI
InChI=1S/C12H21NO5S/c1-11(2,3)18-10(16)13-7-5-12(6-8-13,9(14)15)19(4)17/h5-8H2,1-4H3,(H,14,15)
InChIKey
NAFNGVKOYRJMIY-UHFFFAOYSA-N
Compound name
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfinylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.11404 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12132 163.7
[M+Na]+ 314.10326 168.0
[M-H]- 290.10676 163.6
[M+NH4]+ 309.14786 179.3
[M+K]+ 330.07720 167.5
[M+H-H2O]+ 274.11130 159.1
[M+HCOO]- 336.11224 172.0
[M+CH3COO]- 350.12789 194.8
[M+Na-2H]- 312.08871 163.5
[M]+ 291.11349 164.8
[M]- 291.11459 164.8
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.