CID 9887402

Ap521

Structural Information

Molecular Formula

C₂₀H₁₈N₂O₃S

SMILES

C1[C@@H](NCC2=C1C3=CC=CC=C3S2)C(=O)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C20H18N2O3S/c23-20(22-9-12-5-6-16-17(7-12)25-11-24-16)15-8-14-13-3-1-2-4-18(13)26-19(14)10-21-15/h1-7,15,21H,8-11H2,(H,22,23)/t15-/m1/s1

InChIKey

LJJLQEVGMKLKNY-OAHLLOKOSA-N

Compound name

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 37
Patents: 366.10382 Da
Monoisotopic Mass: 3.1
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]+	367.111096	178.6
[M+Na]+	389.093038	186.7
[M-H]-	365.096544	187.0
[M+NH4]+	384.137643	193.4
[M+K]+	405.066978	183.3
[M+H-H2O]+	349.101080	173.4
[M+HCOO]-	411.102021	191.0
[M+CH3COO]-	425.117671	189.1
[M+Na-2H]-	387.078486	181.1
[M]+	366.10327142	181.4
[M]-	366.10436858	181.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.