CID 3246633

Nsc319995

Structural Information

Molecular Formula

C₁₇H₁₄ClN₃OS

SMILES

COC1=CC2=C(C=C1)C(=CC(=N2)NC(=S)NC3=CC=CC=C3)Cl

InChI

InChI=1S/C17H14ClN3OS/c1-22-12-7-8-13-14(18)10-16(20-15(13)9-12)21-17(23)19-11-5-3-2-4-6-11/h2-10H,1H3,(H2,19,20,21,23)

InChIKey

HZVNREMABNFFPU-UHFFFAOYSA-N

Compound name

1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 343.0546 Da
Monoisotopic Mass: 4.3
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]+	344.06188	176.0
[M+Na]+	366.04382	191.2
[M+NH4]+	361.08842	185.2
[M+K]+	382.01776	180.1
[M-H]-	342.04732	182.2
[M+Na-2H]-	364.02927	185.3
[M]+	343.05405	180.8
[M]-	343.05515	180.8

Literature stripe

literature stripe

Patent stripe

patents stripe