CID 3003921

Tiquinamide

Structural Information

Molecular Formula

C₁₁H₁₄N₂S

SMILES

CC1=CC2=C(C(CCC2)C(=S)N)N=C1

InChI

InChI=1S/C11H14N2S/c1-7-5-8-3-2-4-9(11(12)14)10(8)13-6-7/h5-6,9H,2-4H2,1H3,(H2,12,14)

InChIKey

AIMIAJHGOMWBQG-UHFFFAOYSA-N

Compound name

3-methyl-5,6,7,8-tetrahydroquinoline-8-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 60
Patents: 206.08777 Da
Monoisotopic Mass: 1.6
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]+	207.09505	143.1
[M+Na]+	229.07699	150.3
[M-H]-	205.08049	145.5
[M+NH4]+	224.12159	162.0
[M+K]+	245.05093	146.0
[M+H-H2O]+	189.08503	136.7
[M+HCOO]-	251.08597	157.0
[M+CH3COO]-	265.10162	188.3
[M+Na-2H]-	227.06244	145.6
[M]+	206.08722	140.3
[M]-	206.08832	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe