CID 3033873

1-naphthaleneethanethioamide

Structural Information

Molecular Formula

C₁₂H₁₁NS

SMILES

C1=CC=C2C(=C1)C=CC=C2CC(=S)N

InChI

InChI=1S/C12H11NS/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)

InChIKey

FUDCGMJJFOGQFO-UHFFFAOYSA-N

Compound name

2-naphthalen-1-ylethanethioamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 9
Patents: 201.06122 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]+	202.068496	140.6
[M+Na]+	224.050438	148.6
[M-H]-	200.053944	144.8
[M+NH4]+	219.095043	160.9
[M+K]+	240.024378	143.7
[M+H-H2O]+	184.058480	134.7
[M+HCOO]-	246.059421	158.4
[M+CH3COO]-	260.075071	153.4
[M+Na-2H]-	222.035886	145.2
[M]+	201.06067142	140.1
[M]-	201.06176858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe