CID 3404081

4,7-dimethylquinoline-2-thiol

Structural Information

Molecular Formula

C₁₁H₁₁NS

SMILES

CC1=CC2=C(C=C1)C(=CC(=S)N2)C

InChI

InChI=1S/C11H11NS/c1-7-3-4-9-8(2)6-11(13)12-10(9)5-7/h3-6H,1-2H3,(H,12,13)

InChIKey

VBWHJNKSSZEICG-UHFFFAOYSA-N

Compound name

4,7-dimethyl-1H-quinoline-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 4
Patents: 189.06122 Da
Monoisotopic Mass: 2.2
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]+	190.068496	136.0
[M+Na]+	212.050438	147.1
[M-H]-	188.053944	138.9
[M+NH4]+	207.095043	156.3
[M+K]+	228.024378	141.4
[M+H-H2O]+	172.058480	130.5
[M+HCOO]-	234.059421	152.1
[M+CH3COO]-	248.075071	149.6
[M+Na-2H]-	210.035886	140.9
[M]+	189.06067142	136.9
[M]-	189.06176858	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe