CID 3623812

702670-29-9

Structural Information

Molecular Formula

C₇H₁₃NO₄S

SMILES

CS(=O)(=O)N1CCCC(C1)C(=O)O

InChI

InChI=1S/C7H13NO4S/c1-13(11,12)8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)

InChIKey

JYNPFTCJJVIWTD-UHFFFAOYSA-N

Compound name

1-methylsulfonylpiperidine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 207.05653 Da
Monoisotopic Mass: -0.5
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]+	208.063806	141.8
[M+Na]+	230.045748	148.0
[M-H]-	206.049254	142.3
[M+NH4]+	225.090353	158.9
[M+K]+	246.019688	146.4
[M+H-H2O]+	190.053790	136.4
[M+HCOO]-	252.054731	153.5
[M+CH3COO]-	266.070381	178.3
[M+Na-2H]-	228.031196	143.7
[M]+	207.05598142	140.5
[M]-	207.05707858	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe