CID 3034005

Rp-40749

Structural Information

Molecular Formula

C₁₁H₁₄N₂S₂

SMILES

CNC(=S)C1(CCCS1)C2=CC=CC=N2

InChI

InChI=1S/C11H14N2S2/c1-12-10(14)11(6-4-8-15-11)9-5-2-3-7-13-9/h2-3,5,7H,4,6,8H2,1H3,(H,12,14)

InChIKey

ITNLONMDUMHEOK-UHFFFAOYSA-N

Compound name

N-methyl-2-pyridin-2-ylthiolane-2-carbothioamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 15
References: 93
Patents: 238.05984 Da
Monoisotopic Mass: 1.8
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]+	239.067116	149.9
[M+Na]+	261.049058	156.9
[M-H]-	237.052564	154.7
[M+NH4]+	256.093663	170.2
[M+K]+	277.022998	152.4
[M+H-H2O]+	221.057100	143.9
[M+HCOO]-	283.058041	161.5
[M+CH3COO]-	297.073691	161.4
[M+Na-2H]-	259.034506	150.9
[M]+	238.05929142	148.3
[M]-	238.06038858	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe