CID 2815510

Maybridge2_000254

Structural Information

Molecular Formula

C₁₇H₁₉ClN₂O₃S

SMILES

CCOC(=O)N1CCC(CC1)NC(=O)C2=C(C3=CC=CC=C3S2)Cl

InChI

InChI=1S/C17H19ClN2O3S/c1-2-23-17(22)20-9-7-11(8-10-20)19-16(21)15-14(18)12-5-3-4-6-13(12)24-15/h3-6,11H,2,7-10H2,1H3,(H,19,21)

InChIKey

LWUVXGWCNCABLY-UHFFFAOYSA-N

Compound name

ethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 366.0805 Da
Monoisotopic Mass: 4.0
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]+	367.087776	183.1
[M+Na]+	389.069718	190.2
[M-H]-	365.073224	189.3
[M+NH4]+	384.114323	198.3
[M+K]+	405.043658	185.0
[M+H-H2O]+	349.077760	176.5
[M+HCOO]-	411.078701	193.3
[M+CH3COO]-	425.094351	211.9
[M+Na-2H]-	387.055166	181.8
[M]+	366.07995142	187.2
[M]-	366.08104858	187.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.