CID 171434

St 22 (pharmaceutical)

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₂S

SMILES

C1CSC(=O)C1NC(=O)C2=CN=CC=C2

InChI

InChI=1S/C10H10N2O2S/c13-9(7-2-1-4-11-6-7)12-8-3-5-15-10(8)14/h1-2,4,6,8H,3,5H2,(H,12,13)

InChIKey

SGHZROXWLFSFNB-UHFFFAOYSA-N

Compound name

N-(2-oxothiolan-3-yl)pyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 2
Patents: 222.0463 Da
Monoisotopic Mass: 0.2
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]+	223.05358	147.1
[M+Na]+	245.03552	154.2
[M-H]-	221.03902	152.7
[M+NH4]+	240.08012	165.9
[M+K]+	261.00946	151.2
[M+H-H2O]+	205.04356	140.1
[M+HCOO]-	267.04450	165.3
[M+CH3COO]-	281.06015	185.5
[M+Na-2H]-	243.02097	148.5
[M]+	222.04575	146.2
[M]-	222.04685	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe