CID 3614991

702695-86-1

Structural Information

Molecular Formula

C₈H₁₅NO₄S

SMILES

CCS(=O)(=O)N1CCCC(C1)C(=O)O

InChI

InChI=1S/C8H15NO4S/c1-2-14(12,13)9-5-3-4-7(6-9)8(10)11/h7H,2-6H2,1H3,(H,10,11)

InChIKey

YZHIQGPZSGQQQP-UHFFFAOYSA-N

Compound name

1-ethylsulfonylpiperidine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 221.07217 Da
Monoisotopic Mass: -0.1
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]+	222.07945	146.2
[M+Na]+	244.06139	152.0
[M-H]-	220.06489	146.5
[M+NH4]+	239.10599	162.7
[M+K]+	260.03533	150.1
[M+H-H2O]+	204.06943	140.6
[M+HCOO]-	266.07037	157.5
[M+CH3COO]-	280.08602	181.4
[M+Na-2H]-	242.04684	147.6
[M]+	221.07162	145.3
[M]-	221.07272	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe