CID 1471601

860621-03-0

Structural Information

Molecular Formula

C₁₀H₉N₃S

SMILES

C1=CC2=C(C=CC=N2)C(=C1)NC(=S)N

InChI

InChI=1S/C10H9N3S/c11-10(14)13-9-5-1-4-8-7(9)3-2-6-12-8/h1-6H,(H3,11,13,14)

InChIKey

TUAOXEMLOUKHAY-UHFFFAOYSA-N

Compound name

quinolin-5-ylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 203.05171 Da
Monoisotopic Mass: 1.8
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]+	204.05899	139.3
[M+Na]+	226.04093	147.5
[M-H]-	202.04443	142.2
[M+NH4]+	221.08553	157.9
[M+K]+	242.01487	142.7
[M+H-H2O]+	186.04897	132.6
[M+HCOO]-	248.04991	157.5
[M+CH3COO]-	262.06556	151.7
[M+Na-2H]-	224.02638	145.6
[M]+	203.05116	137.8
[M]-	203.05226	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe