CID 68767904

1803588-68-2

Structural Information

Molecular Formula

C₁₂H₂₁NO₆S

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)O)S(=O)(=O)C

InChI

InChI=1S/C12H21NO6S/c1-11(2,3)19-10(16)13-7-5-12(6-8-13,9(14)15)20(4,17)18/h5-8H2,1-4H3,(H,14,15)

InChIKey

FOZPYZXHNXXAHO-UHFFFAOYSA-N

Compound name

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 307.10895 Da
Monoisotopic Mass: 0.4
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]+	308.116226	165.6
[M+Na]+	330.098168	170.4
[M-H]-	306.101674	165.6
[M+NH4]+	325.142773	180.5
[M+K]+	346.072108	170.0
[M+H-H2O]+	290.106210	161.4
[M+HCOO]-	352.107151	173.8
[M+CH3COO]-	366.122801	195.8
[M+Na-2H]-	328.083616	168.1
[M]+	307.10840142	167.6
[M]-	307.10949858	167.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe