CID 96028

34006-16-1

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)S)N=CC=C2

InChI

InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H

InChIKey

MHTSJSRDFXZFHQ-UHFFFAOYSA-N

Compound name

quinoline-8-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 20
References: 959
Patents: 161.02992 Da
Monoisotopic Mass: 2.0
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]+	162.03720	127.5
[M+Na]+	184.01914	137.9
[M-H]-	160.02264	131.4
[M+NH4]+	179.06374	149.0
[M+K]+	199.99308	134.3
[M+H-H2O]+	144.02718	121.6
[M+HCOO]-	206.02812	145.7
[M+CH3COO]-	220.04377	141.9
[M+Na-2H]-	182.00459	135.3
[M]+	161.02937	129.5
[M]-	161.03047	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe