CID 6871286

3608-81-9

Structural Information

Molecular Formula

C₁₁H₁₀N₄S

SMILES

C1=CC=C2C(=C1)C=CC(=N2)/C=N/NC(=S)N

InChI

InChI=1S/C11H10N4S/c12-11(16)15-13-7-9-6-5-8-3-1-2-4-10(8)14-9/h1-7H,(H3,12,15,16)/b13-7+

InChIKey

GQSVPIHNHFNXNY-NTUHNPAUSA-N

Compound name

[(E)-quinolin-2-ylmethylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3
Patents: 230.06262 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]+	231.06990	146.1
[M+Na]+	253.05184	153.8
[M-H]-	229.05534	150.2
[M+NH4]+	248.09644	163.9
[M+K]+	269.02578	149.0
[M+H-H2O]+	213.05988	138.5
[M+HCOO]-	275.06082	166.7
[M+CH3COO]-	289.07647	196.8
[M+Na-2H]-	251.03729	153.0
[M]+	230.06207	145.3
[M]-	230.06317	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe