CID 2815498

Chembl5306672

Structural Information

Molecular Formula

C₁₂H₁₇ClN₂O₄S₂

SMILES

CCOC(=O)N1CCC(CC1)NS(=O)(=O)C2=CC=C(S2)Cl

InChI

InChI=1S/C12H17ClN2O4S2/c1-2-19-12(16)15-7-5-9(6-8-15)14-21(17,18)11-4-3-10(13)20-11/h3-4,9,14H,2,5-8H2,1H3

InChIKey

MBNDGAHIIVFMIX-UHFFFAOYSA-N

Compound name

ethyl 4-[(5-chlorothiophen-2-yl)sulfonylamino]piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 352.03183 Da
Monoisotopic Mass: 2.7
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]+	353.039106	177.4
[M+Na]+	375.021048	183.8
[M-H]-	351.024554	182.3
[M+NH4]+	370.065653	192.0
[M+K]+	390.994988	178.9
[M+H-H2O]+	335.029090	172.0
[M+HCOO]-	397.030031	182.4
[M+CH3COO]-	411.045681	204.5
[M+Na-2H]-	373.006496	176.1
[M]+	352.03128142	180.4
[M]-	352.03237858	180.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.