CID 66733

Thionalide

Structural Information

Molecular Formula

C₁₂H₁₁NOS

SMILES

C1=CC=C2C=C(C=CC2=C1)NC(=O)CS

InChI

InChI=1S/C12H11NOS/c14-12(8-15)13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)

InChIKey

SGMHGVVTMOGJMX-UHFFFAOYSA-N

Compound name

N-naphthalen-2-yl-2-sulfanylacetamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 9
References: 822
Patents: 217.05614 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]+	218.06342	144.0
[M+Na]+	240.04536	151.9
[M-H]-	216.04886	148.7
[M+NH4]+	235.08996	163.9
[M+K]+	256.01930	147.9
[M+H-H2O]+	200.05340	137.8
[M+HCOO]-	262.05434	162.7
[M+CH3COO]-	276.06999	188.9
[M+Na-2H]-	238.03081	149.7
[M]+	217.05559	145.8
[M]-	217.05669	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe