CID 89881586

2416222-49-4

Structural Information

Molecular Formula

C₁₀H₁₉NO₄S

SMILES

CC(C)(C)OC(=O)N1CCC[C@@H](C1)S(=O)O

InChI

InChI=1S/C10H19NO4S/c1-10(2,3)15-9(12)11-6-4-5-8(7-11)16(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1

InChIKey

YHWNBULKELOOGQ-QMMMGPOBSA-N

Compound name

(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.10349 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	250.110766	155.6
[M+Na]+	272.092708	160.2
[M-H]-	248.096214	155.8
[M+NH4]+	267.137313	171.3
[M+K]+	288.066648	159.1
[M+H-H2O]+	232.100750	149.9
[M+HCOO]-	294.101691	165.2
[M+CH3COO]-	308.117341	187.1
[M+Na-2H]-	270.078156	155.1
[M]+	249.10294142	155.3
[M]-	249.10403858	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.