CID 700904

35359-27-4

Structural Information

Molecular Formula

C₁₁H₉N₃S

SMILES

CC1=CC2=NNC(=S)N2C3=CC=CC=C13

InChI

InChI=1S/C11H9N3S/c1-7-6-10-12-13-11(15)14(10)9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,15)

InChIKey

VSUPYSJUZGXREB-UHFFFAOYSA-N

Compound name

5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 215.05171 Da
Monoisotopic Mass: 1.7
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]+	216.058986	143.3
[M+Na]+	238.040928	157.4
[M-H]-	214.044434	145.2
[M+NH4]+	233.085533	162.9
[M+K]+	254.014868	150.8
[M+H-H2O]+	198.048970	137.1
[M+HCOO]-	260.049911	159.2
[M+CH3COO]-	274.065561	156.9
[M+Na-2H]-	236.026376	149.1
[M]+	215.05116142	146.7
[M]-	215.05225858	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe